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

C45H32N2 — CID 155064850

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

2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole (PubChem CID 155064850) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
• PubChem CID: 155064850
• Molecular Formula: C45H32N2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.26
• IUPAC Name: 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
• SMILES: C1=CC[C@@H](c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc23)C=C1
• InChI: InChI=1S/C45H32N2/c1-4-14-31(15-5-1)32-24-26-34(27-25-32)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-16,18-30,33H,17H2/t33-/m0/s1
• InChIKey: VDQRGNGHDBEKPV-XIFFEERXSA-N
• XLogP: 11.93
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	11.93
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-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole (CID 155064850) is 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole is C1=CC[C@@H](c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc23)C=C1.

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

The InChIKey is VDQRGNGHDBEKPV-XIFFEERXSA-N. The full InChI is InChI=1S/C45H32N2/c1-4-14-31(15-5-1)32-24-26-34(27-25-32)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-16,18-30,33H,17H2/t33-/m0/s1.

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

2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole has a molecular weight of 600.77 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 155064850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).