2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole

C37H24N2 — CID 59412563

IUPAC2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C37H24N2/c1-2-11-30(12-3-1)39-36-16-7-6-15-35(36)38-37(39)26-19-17-25(18-20-26)31-13-8-14-32-33(31)22-21-29-23-27-9-4-5-10-28(27)24-34(29)32/h1-24H
InChIKeyQKABWGBAXQLWNT-UHFFFAOYSA-N
MW496.61 g/mol
LogP9.82
Rot. Bonds3

About 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole

2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole (PubChem CID 59412563) has the molecular formula C37H24N2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
PubChem CID59412563
Molecular FormulaC37H24N2
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C37H24N2/c1-2-11-30(12-3-1)39-36-16-7-6-15-35(36)38-37(39)26-19-17-25(18-20-26)31-13-8-14-32-33(31)22-21-29-23-27-9-4-5-10-28(27)24-34(29)32/h1-24H
InChIKeyQKABWGBAXQLWNT-UHFFFAOYSA-N
XLogP9.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 59412495
2-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
1-phenyl-2-[3-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]phenyl]benzimidazole
CID 140942183
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
2-[4-[4-[7,10-di(phenanthren-2-yl)-9-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-(4-phenylphenyl)fluoranthen-8-yl]phenyl]phenyl]-1-phenylbenzimidazole
CID 148846094
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)benzimidazole
CID 59010615
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167412067
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-[4-(1-methylnaphthalen-2-yl)phenyl]-1-phenylbenzimidazole
CID 135245229

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole?
The IUPAC name of 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole (CID 59412563) is 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole.
What is the SMILES notation for 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole?
The canonical SMILES for 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole?
The InChIKey is QKABWGBAXQLWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2/c1-2-11-30(12-3-1)39-36-16-7-6-15-35(36)38-37(39)26-19-17-25(18-20-26)31-13-8-14-32-33(31)22-21-29-23-27-9-4-5-10-28(27)24-34(29)32/h1-24H.
What are the key properties of 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole?
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole has a molecular weight of 496.61 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole is sourced from PubChem (CID 59412563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).