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

C50H40N2 — CID 166686617

IUPAC3-[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
SMILESCC1C=Cc2nc(-c3ccccc3)n(-c3ccc(-c4ccc5c(-c6ccc7c(c6)CCC=C7)c6ccccc6c(C6=CC=CCC6)c5c4)cc3)c2C1
InChIInChI=1S/C50H40N2/c1-33-20-29-46-47(30-33)52(50(51-46)37-15-6-3-7-16-37)41-26-23-35(24-27-41)39-25-28-44-45(32-39)48(36-13-4-2-5-14-36)42-18-10-11-19-43(42)49(44)40-22-21-34-12-8-9-17-38(34)31-40/h2-4,6-8,10-13,15-16,18-29,31-33H,5,9,14,17,30H2,1H3
InChIKeyCKYHUNRGDRIBSU-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.08
Rot. Bonds5

About 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

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 (PubChem CID 166686617) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166686617
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC Name3-[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
SMILESCC1C=Cc2nc(-c3ccccc3)n(-c3ccc(-c4ccc5c(-c6ccc7c(c6)CCC=C7)c6ccccc6c(C6=CC=CCC6)c5c4)cc3)c2C1
InChIInChI=1S/C50H40N2/c1-33-20-29-46-47(30-33)52(50(51-46)37-15-6-3-7-16-37)41-26-23-35(24-27-41)39-25-28-44-45(32-39)48(36-13-4-2-5-14-36)42-18-10-11-19-43(42)49(44)40-22-21-34-12-8-9-17-38(34)31-40/h2-4,6-8,10-13,15-16,18-29,31-33H,5,9,14,17,30H2,1H3
InChIKeyCKYHUNRGDRIBSU-UHFFFAOYSA-N
XLogP13.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-phenylbenzimidazole
CID 168725301
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491
1-phenyl-2-[9-phenyl-10-(4-phenylphenyl)anthracen-2-yl]-8H-cyclohepta[d]imidazole
CID 166777407
1-[9-(7,8-dihydronaphthalen-2-yl)-10-(4-phenylphenyl)-6-piperidin-1-ylanthracen-2-yl]piperidine
CID 89111153
3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(4-methyl-6-phenylcyclohexa-1,5-dien-1-yl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-4,5-dihydrobenzimidazole
CID 166715883
3-[4-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-5-methylpyridine
CID 88554453
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
9-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-2,10-diphenylanthracene
CID 168993984
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-[9-(6-cyclohexa-1,3-dien-1-yl-9-phenyl-7,8-dihydrocarbazol-3-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 89431262
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=Cc2nc(-c3ccccc3)n(-c3ccc(-c4ccc5c(-c6ccc7c(c6)CCC=C7)c6ccccc6c(C6=CC=CCC6)c5c4)cc3)c2C1.
What is the InChIKey of 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?
The InChIKey is CKYHUNRGDRIBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-33-20-29-46-47(30-33)52(50(51-46)37-15-6-3-7-16-37)41-26-23-35(24-27-41)39-25-28-44-45(32-39)48(36-13-4-2-5-14-36)42-18-10-11-19-43(42)49(44)40-22-21-34-12-8-9-17-38(34)31-40/h2-4,6-8,10-13,15-16,18-29,31-33H,5,9,14,17,30H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 668.88 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166686617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).