1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole

C49H38N2 — CID 58953743

IUPAC1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
SMILESCCCCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)ccc21
InChIInChI=1S/C49H38N2/c1-2-3-31-51-46-30-28-40(33-45(46)50-49(51)38-19-11-6-12-20-38)35-25-23-34(24-26-35)39-27-29-43-44(32-39)48(37-17-9-5-10-18-37)42-22-14-13-21-41(42)47(43)36-15-7-4-8-16-36/h4-30,32-33H,2-3,31H2,1H3
InChIKeyBOMIHQYSMSJQLG-UHFFFAOYSA-N
MW654.86 g/mol
LogP13.48
Rot. Bonds8

About 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole

1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 58953743) has the molecular formula C49H38N2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
PubChem CID58953743
Molecular FormulaC49H38N2
Molecular Weight654.86 g/mol
Exact Mass654.30
IUPAC Name1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
SMILESCCCCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)ccc21
InChIInChI=1S/C49H38N2/c1-2-3-31-51-46-30-28-40(33-45(46)50-49(51)38-19-11-6-12-20-38)35-25-23-34(24-26-35)39-27-29-43-44(32-39)48(37-17-9-5-10-18-37)42-22-14-13-21-41(42)47(43)36-15-7-4-8-16-36/h4-30,32-33H,2-3,31H2,1H3
InChIKeyBOMIHQYSMSJQLG-UHFFFAOYSA-N
XLogP13.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-ethyl-2-phenylbenzimidazole
CID 58953640
1-ethyl-2-phenyl-5-[4-[10-[2-(4-phenylphenyl)phenyl]-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]anthracen-2-yl]phenyl]benzimidazole
CID 58389750
1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
CID 129257085
5-(9,10-diphenylanthracen-2-yl)-1-iodo-2-phenylbenzimidazole
CID 89014121
5-[4-[6-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]-1,2-dimethylbenzimidazole
CID 58953632
5-(9,10-diphenylanthracen-2-yl)-1,2-dimethylbenzimidazole
CID 58953715
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
1-(9,10-diphenylanthracen-2-yl)-2,5-diphenylbenzimidazole
CID 58953775
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645
5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 58953757
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole (CID 58953743) is 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole is CCCCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)ccc21.
What is the InChIKey of 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?
The InChIKey is BOMIHQYSMSJQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2/c1-2-3-31-51-46-30-28-40(33-45(46)50-49(51)38-19-11-6-12-20-38)35-25-23-34(24-26-35)39-27-29-43-44(32-39)48(37-17-9-5-10-18-37)42-22-14-13-21-41(42)47(43)36-15-7-4-8-16-36/h4-30,32-33H,2-3,31H2,1H3.
What are the key properties of 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole?
1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 654.86 g/mol, XLogP of 13.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 58953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).