2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

C47H34N2 — CID 143688536

About 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 143688536) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 143688536
• Molecular Formula: C47H34N2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.27
• IUPAC Name: 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
• SMILES: Cc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1-c1ccc2c(-c3cccc(-c4ccccc4)c3)c3ccccc3c(C)c2c1
• InChI: InChI=1S/C47H34N2/c1-31-24-25-37(47-48-44-22-11-12-23-45(44)49(47)38-18-7-4-8-19-38)30-42(31)35-26-27-41-43(29-35)32(2)39-20-9-10-21-40(39)46(41)36-17-13-16-34(28-36)33-14-5-3-6-15-33/h3-30H,1-2H3
• InChIKey: VSZFEWZBVJKUKS-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	12.62
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-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 143688536) is 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is Cc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1-c1ccc2c(-c3cccc(-c4ccccc4)c3)c3ccccc3c(C)c2c1.

What is the InChIKey of 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is VSZFEWZBVJKUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-31-24-25-37(47-48-44-22-11-12-23-45(44)49(47)38-18-7-4-8-19-38)30-42(31)35-26-27-41-43(29-35)32(2)39-20-9-10-21-40(39)46(41)36-17-13-16-34(28-36)33-14-5-3-6-15-33/h3-30H,1-2H3.

What are the key properties of 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?

2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 626.80 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[9-methyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 143688536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).