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Pyrenes

Polycyclic organic compounds that consist of four fused benzene rings with a total of sixteen carbon atoms and ten hydrogen atoms.

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1

2-(Pyren-1-ylaminocarbonyl)ethyl Methanethiosulfonate, TRC

CAS: 384342-64-7 Molecular Formula: C20 H17 N O3 S2 Molecular Weight (g/mol): 383.48 IUPAC Name: 3-methylsulfonylsulfanyl-N-pyren-1-ylpropanamide SMILES: CS(=O)(=O)SCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34

CAS 384342-64-7
Molecular Weight (g/mol) 383.48
SMILES CS(=O)(=O)SCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
IUPAC Name 3-methylsulfonylsulfanyl-N-pyren-1-ylpropanamide
Molecular Formula C20 H17 N O3 S2
2

1-Aminopyrene, 97%

CAS: 1606-67-3 Molecular Formula: C16H11N Molecular Weight (g/mol): 217.27 MDL Number: MFCD00004140 InChI Key: YZVWKHVRBDQPMQ-UHFFFAOYSA-N Synonym: 1-aminopyrene,1-pyrenamine,3-aminopyrene,pyrene, amino,pyren-1-ylamine,aminopyrene,pyrenamine,alpha-aminopyrene,unii-luw9eo1681,ccris 760 PubChem CID: 15352 IUPAC Name: pyren-1-amine SMILES: NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34

PubChem CID 15352
CAS 1606-67-3
Molecular Weight (g/mol) 217.27
MDL Number MFCD00004140
SMILES NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34
Synonym 1-aminopyrene,1-pyrenamine,3-aminopyrene,pyrene, amino,pyren-1-ylamine,aminopyrene,pyrenamine,alpha-aminopyrene,unii-luw9eo1681,ccris 760
IUPAC Name pyren-1-amine
InChI Key YZVWKHVRBDQPMQ-UHFFFAOYSA-N
Molecular Formula C16H11N
3

1-Hydroxypyrene Beta-D-Glucuronide, TRC

CAS: 154717-05-2 Molecular Formula: C22 H18 O7 Molecular Weight (g/mol): 394.37 Synonym: 1-Hydroxy-pyrene-glucuronide IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid SMILES: O[C@H]1[C@H](Oc2ccc3ccc4cccc5ccc2c3c45)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

CAS 154717-05-2
Molecular Weight (g/mol) 394.37
SMILES O[C@H]1[C@H](Oc2ccc3ccc4cccc5ccc2c3c45)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O
Synonym 1-Hydroxy-pyrene-glucuronide
IUPAC Name (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid
Molecular Formula C22 H18 O7
4

Benzo[ghi]perylene, TRC

CAS: 191-24-2 Molecular Formula: C22 H12 Molecular Weight (g/mol): 276.33 Synonym: Benzo[ghi]perylene,1,12-Benzoperylene,1,12-Benzperylene,NSC 89275 IUPAC Name: Benzo[g,h,i]perylene SMILES: c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56

CAS 191-24-2
Molecular Weight (g/mol) 276.33
SMILES c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
Synonym Benzo[ghi]perylene,1,12-Benzoperylene,1,12-Benzperylene,NSC 89275
IUPAC Name Benzo[g,h,i]perylene
Molecular Formula C22 H12
5

Benzo[a]pyrene Diol Epoxide (>90%), TRC

CAS: 58917-67-2 Molecular Formula: C20 H14 O3 Molecular Weight (g/mol): 302.3234 Synonym: (7R,8S,8aS,9aR)-rel-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,(7α,8β,8aα,9aα)-7,8,8a,9aTetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,(±)-7α,8β-Dihydroxy-9β,10β-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene,(±)-7β,8α-Dihydroxy-9α,10α-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene,(±)-anti-BPDE,anti-Benzo[a]pyrene-7,8-diol-9,10-epoxide,trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene IUPAC Name: (3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol SMILES: O[C@@H]1[C@@H]2O[C@@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@H]1O

CAS 58917-67-2
Molecular Weight (g/mol) 302.3234
SMILES O[C@@H]1[C@@H]2O[C@@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@H]1O
Synonym (7R,8S,8aS,9aR)-rel-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,(7α,8β,8aα,9aα)-7,8,8a,9aTetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,(±)-7α,8β-Dihydroxy-9β,10β-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene,(±)-7β,8α-Dihydroxy-9α,10α-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene,(±)-anti-BPDE,anti-Benzo[a]pyrene-7,8-diol-9,10-epoxide,trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene
IUPAC Name (3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
Molecular Formula C20 H14 O3
6

Violanthrone 79, TRC

CAS: 85652-50-2 Molecular Formula: C50H48O4 Molecular Weight (g/mol): 712.91 Synonym: 16,17-Bis(octyloxy)anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione SMILES: CCCCCCCCOc1cc2c3ccccc3C(=O)c4ccc5c6ccc7C(=O)c8ccccc8c9cc(OCCCCCCCC)c(c1c5c24)c6c79

CAS 85652-50-2
Molecular Weight (g/mol) 712.91
SMILES CCCCCCCCOc1cc2c3ccccc3C(=O)c4ccc5c6ccc7C(=O)c8ccccc8c9cc(OCCCCCCCC)c(c1c5c24)c6c79
Synonym 16,17-Bis(octyloxy)anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Molecular Formula C50H48O4
7

4-Nitropyrene, TRC

CAS: 57835-92-4 Molecular Formula: C16 H9 N O2 Molecular Weight (g/mol): 247.25 Synonym: Pyrene, 4-nitro-,4-Nitropyrene IUPAC Name: 4-nitropyrene SMILES: [O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23

CAS 57835-92-4
Molecular Weight (g/mol) 247.25
SMILES [O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23
Synonym Pyrene, 4-nitro-,4-Nitropyrene
IUPAC Name 4-nitropyrene
Molecular Formula C16 H9 N O2
8

Pyrene, TRC

CAS: 129-00-0 Molecular Formula: C16 H10 Molecular Weight (g/mol): 202.25 Synonym: Pyrene,Benzo[def]phenanthrene,NSC 17534,NSC 66449 IUPAC Name: pyrene SMILES: c1cc2ccc3cccc4ccc(c1)c2c34

CAS 129-00-0
Molecular Weight (g/mol) 202.25
SMILES c1cc2ccc3cccc4ccc(c1)c2c34
Synonym Pyrene,Benzo[def]phenanthrene,NSC 17534,NSC 66449
IUPAC Name pyrene
Molecular Formula C16 H10
9

1-Nitropyrene, TRC

CAS: 5522-43-0 Molecular Formula: C16 H9 N O2 Molecular Weight (g/mol): 247.25 Synonym: Pyrene, 1-nitro-,1-Nitropyrene,3-Nitropyrene,NSC 81340 IUPAC Name: 1-nitropyrene SMILES: [O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34

CAS 5522-43-0
Molecular Weight (g/mol) 247.25
SMILES [O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34
Synonym Pyrene, 1-nitro-,1-Nitropyrene,3-Nitropyrene,NSC 81340
IUPAC Name 1-nitropyrene
Molecular Formula C16 H9 N O2
10

1-Hydroxypyrene, TRC

CAS: 5315-79-7 Molecular Formula: C16 H10 O Molecular Weight (g/mol): 218.25 Synonym: 1-Pyrenol,1-Hydroxypyrene,3-Hydroxypyrene,3-Pyrenol,NSC 30968 IUPAC Name: pyren-1-ol SMILES: Oc1ccc2ccc3cccc4ccc1c2c34

CAS 5315-79-7
Molecular Weight (g/mol) 218.25
SMILES Oc1ccc2ccc3cccc4ccc1c2c34
Synonym 1-Pyrenol,1-Hydroxypyrene,3-Hydroxypyrene,3-Pyrenol,NSC 30968
IUPAC Name pyren-1-ol
Molecular Formula C16 H10 O
11

Benzo[a]pyrene-4,5-quinone, TRC

CAS: 42286-46-4 Molecular Formula: C20H10O2 Molecular Weight (g/mol): 282.29 Synonym: 4,5-Benzo[a]pyrenequinone,Benzo[pqr]tetraphene-4,5-dione; IUPAC Name: benzo[a]pyrene-4,5-dione SMILES: O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24

CAS 42286-46-4
Molecular Weight (g/mol) 282.29
SMILES O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24
Synonym 4,5-Benzo[a]pyrenequinone,Benzo[pqr]tetraphene-4,5-dione;
IUPAC Name benzo[a]pyrene-4,5-dione
Molecular Formula C20H10O2
12

1,8-Dinitropyrene (90%), TRC

CAS: 42397-65-9 Molecular Formula: C16 H8 N2 O4 Molecular Weight (g/mol): 292.25 Synonym: Pyrene, 1,8-dinitro-,1,8-Dinitropyrene IUPAC Name: 1,8-dinitropyrene SMILES: [O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-]

CAS 42397-65-9
Molecular Weight (g/mol) 292.25
SMILES [O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-]
Synonym Pyrene, 1,8-dinitro-,1,8-Dinitropyrene
IUPAC Name 1,8-dinitropyrene
Molecular Formula C16 H8 N2 O4
13

N-(1-Pyrenyl) Maleimide, TRC

CAS: 42189-56-0 Molecular Formula: C20 H11 N O2 Molecular Weight (g/mol): 297.31 IUPAC Name: 1-pyren-1-ylpyrrole-2,5-dione SMILES: O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45

CAS 42189-56-0
Molecular Weight (g/mol) 297.31
SMILES O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45
IUPAC Name 1-pyren-1-ylpyrrole-2,5-dione
Molecular Formula C20 H11 N O2
14

7-Hydroxybenzo[a]pyrene, TRC

CAS: 37994-82-4 Molecular Formula: C20 H12 O Molecular Weight (g/mol): 268.31 Synonym: Benzo[a]pyren-7-ol,7-Hydroxybenzo[a]pyrene,7-Hydroxybenzopyrene IUPAC Name: benzo[a]pyren-7-ol SMILES: Oc1cccc2c1cc3ccc4cccc5ccc2c3c45

CAS 37994-82-4
Molecular Weight (g/mol) 268.31
SMILES Oc1cccc2c1cc3ccc4cccc5ccc2c3c45
Synonym Benzo[a]pyren-7-ol,7-Hydroxybenzo[a]pyrene,7-Hydroxybenzopyrene
IUPAC Name benzo[a]pyren-7-ol
Molecular Formula C20 H12 O
15

3-Hydroxy Benzopyrene, TRC

CAS: 13345-21-6 Molecular Formula: C20 H12 O Molecular Weight (g/mol): 268.31 Synonym: Benzo[a]pyren-3-ol,3-Hydroxy-3,4-benzo[a]pyrene,3-Hydroxybenzo[a]pyrene; IUPAC Name: benzo[a]pyren-3-ol SMILES: Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35

CAS 13345-21-6
Molecular Weight (g/mol) 268.31
SMILES Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
Synonym Benzo[a]pyren-3-ol,3-Hydroxy-3,4-benzo[a]pyrene,3-Hydroxybenzo[a]pyrene;
IUPAC Name benzo[a]pyren-3-ol
Molecular Formula C20 H12 O