3-phenylbenzo[a]anthracene

C24H16 — CID 59412661

IUPAC3-phenylbenzo[a]anthracene
SMILESc1ccc(-c2ccc3c(ccc4cc5ccccc5cc43)c2)cc1
InChIInChI=1S/C24H16/c1-2-6-17(7-3-1)20-12-13-23-21(15-20)10-11-22-14-18-8-4-5-9-19(18)16-24(22)23/h1-16H
InChIKeyCIVIIMWDHJXNIH-UHFFFAOYSA-N
MW304.39 g/mol
LogP6.81
Rot. Bonds1

About 3-phenylbenzo[a]anthracene

3-phenylbenzo[a]anthracene (PubChem CID 59412661) has the molecular formula C24H16 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-phenylbenzo[a]anthracene.

Molecular Properties

Compound Name3-phenylbenzo[a]anthracene
PubChem CID59412661
Molecular FormulaC24H16
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-phenylbenzo[a]anthracene
SMILESc1ccc(-c2ccc3c(ccc4cc5ccccc5cc43)c2)cc1
InChIInChI=1S/C24H16/c1-2-6-17(7-3-1)20-12-13-23-21(15-20)10-11-22-14-18-8-4-5-9-19(18)16-24(22)23/h1-16H
InChIKeyCIVIIMWDHJXNIH-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 56.81
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

2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
2-naphthalen-2-yl-7-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59399010
2,7-diphenylanthracene
CID 154020316
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-2-ylphenanthrene
CID 90738367
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598343
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706

Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzo[a]anthracene?
The IUPAC name of 3-phenylbenzo[a]anthracene (CID 59412661) is 3-phenylbenzo[a]anthracene.
What is the SMILES notation for 3-phenylbenzo[a]anthracene?
The canonical SMILES for 3-phenylbenzo[a]anthracene is c1ccc(-c2ccc3c(ccc4cc5ccccc5cc43)c2)cc1.
What is the InChIKey of 3-phenylbenzo[a]anthracene?
The InChIKey is CIVIIMWDHJXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16/c1-2-6-17(7-3-1)20-12-13-23-21(15-20)10-11-22-14-18-8-4-5-9-19(18)16-24(22)23/h1-16H.
What are the key properties of 3-phenylbenzo[a]anthracene?
3-phenylbenzo[a]anthracene has a molecular weight of 304.39 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzo[a]anthracene is sourced from PubChem (CID 59412661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).