2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole

C53H36N2 — CID 167411349

About 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole

2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole (PubChem CID 167411349) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
• PubChem CID: 167411349
• Molecular Formula: C53H36N2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
• SMILES: Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc(-n%10c(C)nc%11ccccc%11%10)cc9)ccc8c7)ccc6c45)c3c12
• InChI: InChI=1S/C53H36N2/c1-33-8-5-9-36-16-17-38-11-7-13-48(53(38)51(33)36)47-12-6-10-37-18-23-44-32-43(26-29-46(44)52(37)47)42-22-21-40-30-39(19-20-41(40)31-42)35-24-27-45(28-25-35)55-34(2)54-49-14-3-4-15-50(49)55/h3-32H,1-2H3
• InChIKey: FKQDENROAYOILD-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	14.41
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-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The IUPAC name of 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole (CID 167411349) is 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole.

What is the SMILES notation for 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The canonical SMILES for 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc(-n%10c(C)nc%11ccccc%11%10)cc9)ccc8c7)ccc6c45)c3c12.

What is the InChIKey of 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The InChIKey is FKQDENROAYOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-33-8-5-9-36-16-17-38-11-7-13-48(53(38)51(33)36)47-12-6-10-37-18-23-44-32-43(26-29-46(44)52(37)47)42-22-21-40-30-39(19-20-41(40)31-42)35-24-27-45(28-25-35)55-34(2)54-49-14-3-4-15-50(49)55/h3-32H,1-2H3.

What are the key properties of 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole has a molecular weight of 700.89 g/mol, XLogP of 14.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 167411349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).