2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole

C58H38N2 — CID 167412155

About 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole

2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole (PubChem CID 167412155) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
• PubChem CID: 167412155
• Molecular Formula: C58H38N2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.30
• IUPAC Name: 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
• SMILES: Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9nc%10ccccc%10n9-c9ccccc9)c9ccccc89)cc7)ccc6c45)c3c12
• InChI: InChI=1S/C58H38N2/c1-37-12-9-13-40-28-29-42-15-11-21-51(57(42)55(37)40)50-20-10-14-41-30-31-44-36-43(32-33-47(44)56(41)50)38-24-26-39(27-25-38)46-34-35-52(49-19-6-5-18-48(46)49)58-59-53-22-7-8-23-54(53)60(58)45-16-3-2-4-17-45/h2-36H,1H3
• InChIKey: LJOAVUQORQKUIG-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole (CID 167412155) is 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9nc%10ccccc%10n9-c9ccccc9)c9ccccc89)cc7)ccc6c45)c3c12.

What is the InChIKey of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole?

The InChIKey is LJOAVUQORQKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-37-12-9-13-40-28-29-42-15-11-21-51(57(42)55(37)40)50-20-10-14-41-30-31-44-36-43(32-33-47(44)56(41)50)38-24-26-39(27-25-38)46-34-35-52(49-19-6-5-18-48(46)49)58-59-53-22-7-8-23-54(53)60(58)45-16-3-2-4-17-45/h2-36H,1H3.

What are the key properties of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole?

2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole has a molecular weight of 762.96 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 167412155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).