2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

C69H48N2 — CID 155323529

About 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155323529) has the molecular formula C69H48N2 and a molecular weight of 905.16 g/mol. Its IUPAC name is 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 155323529
• Molecular Formula: C69H48N2
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.38
• IUPAC Name: 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• SMILES: C1=C(c2ccccc2)C=C(c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)CC1c1ccccc1
• 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/h1-42,44-46,55H,43H2
• InChIKey: DXYLKBBJPZTVFI-UHFFFAOYSA-N
• XLogP: 18.32
• 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	18.32
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-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 155323529) is 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is C1=C(c2ccccc2)C=C(c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)CC1c1ccccc1.

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

The InChIKey is DXYLKBBJPZTVFI-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/h1-42,44-46,55H,43H2.

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

2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 905.16 g/mol, XLogP of 18.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155323529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).