1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole

C43H36N2 — CID 143119530

IUPAC1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole
SMILESCC(C)(C)n1c(C2=CCCC=C2)nc2cc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)ccc21
InChIInChI=1S/C43H36N2/c1-43(2,3)45-39-26-24-33(28-38(39)44-42(45)31-19-11-6-12-20-31)32-23-25-36-37(27-32)41(30-17-9-5-10-18-30)35-22-14-13-21-34(35)40(36)29-15-7-4-8-16-29/h4-5,7-11,13-28H,6,12H2,1-3H3
InChIKeyVTYSQTZHTZHCFT-UHFFFAOYSA-N
MW580.78 g/mol
LogP11.83
Rot. Bonds4

About 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole

1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole (PubChem CID 143119530) has the molecular formula C43H36N2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole.

Molecular Properties

Compound Name1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole
PubChem CID143119530
Molecular FormulaC43H36N2
Molecular Weight580.78 g/mol
Exact Mass580.29
IUPAC Name1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole
SMILESCC(C)(C)n1c(C2=CCCC=C2)nc2cc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)ccc21
InChIInChI=1S/C43H36N2/c1-43(2,3)45-39-26-24-33(28-38(39)44-42(45)31-19-11-6-12-20-31)32-23-25-36-37(27-32)41(30-17-9-5-10-18-30)35-22-14-13-21-34(35)40(36)29-15-7-4-8-16-29/h4-5,7-11,13-28H,6,12H2,1-3H3
InChIKeyVTYSQTZHTZHCFT-UHFFFAOYSA-N
XLogP11.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 511.83
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

2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
CID 174299556
5-(9,10-diphenylanthracen-2-yl)-1-iodo-2-phenylbenzimidazole
CID 89014121
5-(9,10-diphenylanthracen-2-yl)-1,2-dimethylbenzimidazole
CID 58953715
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
9-tert-butyl-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-tert-butyl-3-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161436375
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-ethyl-2-phenylbenzimidazole
CID 58953640
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953743
5-[4-[6-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]-1,2-dimethylbenzimidazole
CID 58953632
2-methyl-5-[6-(2-methyl-1-phenylbenzimidazol-5-yl)-9,10-diphenylanthracen-2-yl]-1-phenylbenzimidazole
CID 58953669
1-(9,10-diphenylanthracen-2-yl)-2,5-diphenylbenzimidazole
CID 58953775
3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
CID 87157526

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole?
The IUPAC name of 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole (CID 143119530) is 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole.
What is the SMILES notation for 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole?
The canonical SMILES for 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole is CC(C)(C)n1c(C2=CCCC=C2)nc2cc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)ccc21.
What is the InChIKey of 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole?
The InChIKey is VTYSQTZHTZHCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2/c1-43(2,3)45-39-26-24-33(28-38(39)44-42(45)31-19-11-6-12-20-31)32-23-25-36-37(27-32)41(30-17-9-5-10-18-30)35-22-14-13-21-34(35)40(36)29-15-7-4-8-16-29/h4-5,7-11,13-28H,6,12H2,1-3H3.
What are the key properties of 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole?
1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole has a molecular weight of 580.78 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole is sourced from PubChem (CID 143119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).