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

C70H50N2 — CID 155335220

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

2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155335220) has the molecular formula C70H50N2 and a molecular weight of 919.18 g/mol. Its IUPAC name is 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 155335220
• Molecular Formula: C70H50N2
• Molecular Weight: 919.18 g/mol
• Exact Mass: 918.40
• IUPAC Name: 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• SMILES: CC1(c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)c2)C=CC=CC1
• InChI: InChI=1S/C70H50N2/c1-70(39-19-6-20-40-70)59-45-56(50-25-11-4-12-26-50)44-58(46-59)67-61-29-15-16-30-62(61)68(57-42-54(48-21-7-2-8-22-48)41-55(43-57)49-23-9-3-10-24-49)64-47-53(37-38-63(64)67)51-33-35-52(36-34-51)69-71-65-31-17-18-32-66(65)72(69)60-27-13-5-14-28-60/h2-39,41-47H,40H2,1H3
• InChIKey: AQDIGBNQVPEWQK-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.18
LogP ≤ 5	18.77
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-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 155335220) is 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole is CC1(c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)c2)C=CC=CC1.

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

The InChIKey is AQDIGBNQVPEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N2/c1-70(39-19-6-20-40-70)59-45-56(50-25-11-4-12-26-50)44-58(46-59)67-61-29-15-16-30-62(61)68(57-42-54(48-21-7-2-8-22-48)41-55(43-57)49-23-9-3-10-24-49)64-47-53(37-38-63(64)67)51-33-35-52(36-34-51)69-71-65-31-17-18-32-66(65)72(69)60-27-13-5-14-28-60/h2-39,41-47H,40H2,1H3.

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

2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 919.18 g/mol, XLogP of 18.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155335220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).