5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole

C46H34N2 — CID 143119491

IUPAC5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
SMILESCc1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(C4=CC=CCC4)c3c2)ccc2c1nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C46H34N2/c1-31-37(28-29-42-45(31)47-46(34-20-10-4-11-21-34)48(42)36-22-12-5-13-23-36)35-26-27-40-41(30-35)44(33-18-8-3-9-19-33)39-25-15-14-24-38(39)43(40)32-16-6-2-7-17-32/h2-8,10-18,20-30H,9,19H2,1H3
InChIKeyUBCQEHWFDSDROC-UHFFFAOYSA-N
MW614.79 g/mol
LogP12.37
Rot. Bonds5

About 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole

5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole (PubChem CID 143119491) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole.

Molecular Properties

Compound Name5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
PubChem CID143119491
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC Name5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
SMILESCc1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(C4=CC=CCC4)c3c2)ccc2c1nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C46H34N2/c1-31-37(28-29-42-45(31)47-46(34-20-10-4-11-21-34)48(42)36-22-12-5-13-23-36)35-26-27-40-41(30-35)44(33-18-8-3-9-19-33)39-25-15-14-24-38(39)43(40)32-16-6-2-7-17-32/h2-8,10-18,20-30H,9,19H2,1H3
InChIKeyUBCQEHWFDSDROC-UHFFFAOYSA-N
XLogP12.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 512.37
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

1-phenyl-2-[9-phenyl-10-(4-phenylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]benzimidazole
CID 130184277
2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
CID 143119528
3-[4-[9-cyclohexa-1,3-dien-1-yl-10-(7,8-dihydronaphthalen-2-yl)anthracen-2-yl]phenyl]-5-methyl-2-phenyl-4,5-dihydrobenzimidazole
CID 166686617
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
CID 174020028
CID 174020028
3-carbazol-9-yl-9-[3-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-4-phenylphenyl]carbazole
CID 168762802
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815

Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole?
The IUPAC name of 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole (CID 143119491) is 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole.
What is the SMILES notation for 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole?
The canonical SMILES for 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole is Cc1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(C4=CC=CCC4)c3c2)ccc2c1nc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole?
The InChIKey is UBCQEHWFDSDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-31-37(28-29-42-45(31)47-46(34-20-10-4-11-21-34)48(42)36-22-12-5-13-23-36)35-26-27-40-41(30-35)44(33-18-8-3-9-19-33)39-25-15-14-24-38(39)43(40)32-16-6-2-7-17-32/h2-8,10-18,20-30H,9,19H2,1H3.
What are the key properties of 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole?
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole has a molecular weight of 614.79 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole is sourced from PubChem (CID 143119491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).