2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole

C45H28N2 — CID 59412815

IUPAC2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C45H28N2/c1-2-17-32(18-3-1)47-42-25-13-12-24-41(42)46-45(47)44-36-22-10-8-20-34(36)43(35-21-9-11-23-37(35)44)40-28-31-16-6-7-19-33(31)38-26-29-14-4-5-15-30(29)27-39(38)40/h1-28H
InChIKeyBKRCVGSSBDABPH-UHFFFAOYSA-N
MW596.73 g/mol
LogP12.13
Rot. Bonds3

About 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole

2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole (PubChem CID 59412815) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole
PubChem CID59412815
Molecular FormulaC45H28N2
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC Name2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C45H28N2/c1-2-17-32(18-3-1)47-42-25-13-12-24-41(42)46-45(47)44-36-22-10-8-20-34(36)43(35-21-9-11-23-37(35)44)40-28-31-16-6-7-19-33(31)38-26-29-14-4-5-15-30(29)27-39(38)40/h1-28H
InChIKeyBKRCVGSSBDABPH-UHFFFAOYSA-N
XLogP12.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 512.13
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

2-(10-naphthalen-1-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 170236367
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448
2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole;2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylbenzimidazole
CID 158004452
2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 58898396
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
2-[4-[10-(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)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 167410752
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
1-phenyl-2-[3-(1-phenylnaphthalen-2-yl)naphthalen-2-yl]benzimidazole
CID 142488113
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58876120
1-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 59412495

Frequently Asked Questions

What is the IUPAC name of 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole?
The IUPAC name of 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole (CID 59412815) is 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole.
What is the SMILES notation for 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole?
The canonical SMILES for 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole is c1ccc(-n2c(-c3c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc34)nc3ccccc32)cc1.
What is the InChIKey of 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole?
The InChIKey is BKRCVGSSBDABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-2-17-32(18-3-1)47-42-25-13-12-24-41(42)46-45(47)44-36-22-10-8-20-34(36)43(35-21-9-11-23-37(35)44)40-28-31-16-6-7-19-33(31)38-26-29-14-4-5-15-30(29)27-39(38)40/h1-28H.
What are the key properties of 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole?
2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole has a molecular weight of 596.73 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole is sourced from PubChem (CID 59412815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).