2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

C57H40N2 — CID 166907609

About 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 166907609) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 166907609
• Molecular Formula: C57H40N2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.32
• IUPAC Name: 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• SMILES: C1=CC(c2ccccc2-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)=CCC1
• InChI: InChI=1S/C57H40N2/c1-4-18-40(19-5-1)45-24-10-12-26-47(45)55-49-28-14-15-29-50(49)56(48-27-13-11-25-46(48)41-20-6-2-7-21-41)52-38-43(36-37-51(52)55)39-32-34-42(35-33-39)57-58-53-30-16-17-31-54(53)59(57)44-22-8-3-9-23-44/h2-4,6-38H,1,5H2
• InChIKey: RBZBDDVOZQGTHW-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	15.40
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-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 166907609) is 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is C1=CC(c2ccccc2-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)=CCC1.

What is the InChIKey of 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is RBZBDDVOZQGTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-4-18-40(19-5-1)45-24-10-12-26-47(45)55-49-28-14-15-29-50(49)56(48-27-13-11-25-46(48)41-20-6-2-7-21-41)52-38-43(36-37-51(52)55)39-32-34-42(35-33-39)57-58-53-30-16-17-31-54(53)59(57)44-22-8-3-9-23-44/h2-4,6-38H,1,5H2.

What are the key properties of 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 752.96 g/mol, XLogP of 15.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 166907609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).