8b,12a-dihydrobenzo[e]pyrene

C20H14 — CID 168838340

IUPAC8b,12a-dihydrobenzo[e]pyrene
SMILESC1=CC2c3cccc4ccc5cccc(c5c34)C2C=C1
InChIInChI=1S/C20H14/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/h1-12,15-16H
InChIKeyAUWKBOZWOCLVAO-UHFFFAOYSA-N
MW254.33 g/mol
LogP5.30
Rot. Bonds

About 8b,12a-dihydrobenzo[e]pyrene

8b,12a-dihydrobenzo[e]pyrene (PubChem CID 168838340) has the molecular formula C20H14 and a molecular weight of 254.33 g/mol. Its IUPAC name is 8b,12a-dihydrobenzo[e]pyrene.

Molecular Properties

Compound Name8b,12a-dihydrobenzo[e]pyrene
PubChem CID168838340
Molecular FormulaC20H14
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name8b,12a-dihydrobenzo[e]pyrene
SMILESC1=CC2c3cccc4ccc5cccc(c5c34)C2C=C1
InChIInChI=1S/C20H14/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/h1-12,15-16H
InChIKeyAUWKBOZWOCLVAO-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8b,12a-dihydrobenzo[e]pyrene?
The IUPAC name of 8b,12a-dihydrobenzo[e]pyrene (CID 168838340) is 8b,12a-dihydrobenzo[e]pyrene.
What is the SMILES notation for 8b,12a-dihydrobenzo[e]pyrene?
The canonical SMILES for 8b,12a-dihydrobenzo[e]pyrene is C1=CC2c3cccc4ccc5cccc(c5c34)C2C=C1.
What is the InChIKey of 8b,12a-dihydrobenzo[e]pyrene?
The InChIKey is AUWKBOZWOCLVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14/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/h1-12,15-16H.
What are the key properties of 8b,12a-dihydrobenzo[e]pyrene?
8b,12a-dihydrobenzo[e]pyrene has a molecular weight of 254.33 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8b,12a-dihydrobenzo[e]pyrene is sourced from PubChem (CID 168838340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).