benzo[e]pyrene

C20H12 — CID 9128

IUPACbenzo[e]pyrene
SMILESc1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChIInChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
InChIKeyTXVHTIQJNYSSKO-UHFFFAOYSA-N
MW252.32 g/mol
LogP5.74
Rot. Bonds

About benzo[e]pyrene

benzo[e]pyrene (PubChem CID 9128) has the molecular formula C20H12 and a molecular weight of 252.32 g/mol. Its IUPAC name is benzo[e]pyrene.

Molecular Properties

Compound Namebenzo[e]pyrene
PubChem CID9128
Molecular FormulaC20H12
Molecular Weight252.32 g/mol
Exact Mass252.09
IUPAC Namebenzo[e]pyrene
SMILESc1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChIInChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
InChIKeyTXVHTIQJNYSSKO-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.32
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
benzo[e]pyrene;phenazine
CID 174928113
phenanthrene;pyrene;triphenylene
CID 162115949
3-bromobenzo[e]pyrene
CID 12727091
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
CID 21087955
tetrasilver;benzo[e]pyrene;1,4-xylene;tetraperchlorate
CID 139136663
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876
benzo[c]phenanthrene;chrysene
CID 161372898

Frequently Asked Questions

What is the IUPAC name of benzo[e]pyrene?
The IUPAC name of benzo[e]pyrene (CID 9128) is benzo[e]pyrene.
What is the SMILES notation for benzo[e]pyrene?
The canonical SMILES for benzo[e]pyrene is c1ccc2c(c1)c1cccc3ccc4cccc2c4c31.
What is the InChIKey of benzo[e]pyrene?
The InChIKey is TXVHTIQJNYSSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H.
What are the key properties of benzo[e]pyrene?
benzo[e]pyrene has a molecular weight of 252.32 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e]pyrene is sourced from PubChem (CID 9128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).