1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole

C40H34N2 — CID 167210577

IUPAC1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole
SMILESCc1ccc2c(C3=CCCC=C3)c3ccccc3c(-c3ccc(-n4c(C5C=CCCC5)nc5ccccc54)cc3)c2c1
InChIInChI=1S/C40H34N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h4,6,8-14,16-26,30H,2-3,5,7,15H2,1H3
InChIKeyJJVZLQQVTLWYPU-UHFFFAOYSA-N
MW542.73 g/mol
LogP10.86
Rot. Bonds4

About 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole

1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole (PubChem CID 167210577) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole
PubChem CID167210577
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole
SMILESCc1ccc2c(C3=CCCC=C3)c3ccccc3c(-c3ccc(-n4c(C5C=CCCC5)nc5ccccc54)cc3)c2c1
InChIInChI=1S/C40H34N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h4,6,8-14,16-26,30H,2-3,5,7,15H2,1H3
InChIKeyJJVZLQQVTLWYPU-UHFFFAOYSA-N
XLogP10.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
2-cyclobutyl-1-(4-methylphenyl)benzimidazole
CID 7996379
1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170004457
3-[10-(4-cyclohexa-1,5-dien-1-ylphenyl)anthracen-9-yl]benzimidazolo[1,2-a]quinoline
CID 175636623
2-methyl-1-[4-(10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 139519819
3,6-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 157052187
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159365234
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
2-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195603
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole?
The IUPAC name of 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole (CID 167210577) is 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole.
What is the SMILES notation for 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole?
The canonical SMILES for 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole is Cc1ccc2c(C3=CCCC=C3)c3ccccc3c(-c3ccc(-n4c(C5C=CCCC5)nc5ccccc54)cc3)c2c1.
What is the InChIKey of 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole?
The InChIKey is JJVZLQQVTLWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h4,6,8-14,16-26,30H,2-3,5,7,15H2,1H3.
What are the key properties of 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole?
1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole has a molecular weight of 542.73 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole is sourced from PubChem (CID 167210577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).