2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole

C69H48N2 — CID 146493059

About 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole

2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole (PubChem CID 146493059) has the molecular formula C69H48N2 and a molecular weight of 905.16 g/mol. Its IUPAC name is 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
• PubChem CID: 146493059
• Molecular Formula: C69H48N2
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.38
• IUPAC Name: 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
• SMILES: C1=CC(n2c(-c3ccc(-c4ccc5c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc6c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5c4)cc3)nc3ccccc32)=CCC1
• InChI: InChI=1S/C69H48N2/c1-6-20-47(21-7-1)54-40-55(48-22-8-2-9-23-48)43-58(42-54)67-61-30-16-17-31-62(61)68(59-44-56(49-24-10-3-11-25-49)41-57(45-59)50-26-12-4-13-27-50)64-46-53(38-39-63(64)67)51-34-36-52(37-35-51)69-70-65-32-18-19-33-66(65)71(69)60-28-14-5-15-29-60/h1-4,6-14,16-46H,5,15H2
• InChIKey: KJYDJYYCRLPLNH-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole?

The IUPAC name of 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole (CID 146493059) is 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole.

What is the SMILES notation for 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole?

The canonical SMILES for 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole is C1=CC(n2c(-c3ccc(-c4ccc5c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc6c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5c4)cc3)nc3ccccc32)=CCC1.

What is the InChIKey of 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole?

The InChIKey is KJYDJYYCRLPLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48N2/c1-6-20-47(21-7-1)54-40-55(48-22-8-2-9-23-48)43-58(42-54)67-61-30-16-17-31-62(61)68(59-44-56(49-24-10-3-11-25-49)41-57(45-59)50-26-12-4-13-27-50)64-46-53(38-39-63(64)67)51-34-36-52(37-35-51)69-70-65-32-18-19-33-66(65)71(69)60-28-14-5-15-29-60/h1-4,6-14,16-46H,5,15H2.

What are the key properties of 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole?

2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole has a molecular weight of 905.16 g/mol, XLogP of 18.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole is sourced from PubChem (CID 146493059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).