2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol

C48H43N3O — CID 177111005

About 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol (PubChem CID 177111005) has the molecular formula C48H43N3O and a molecular weight of 677.89 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
• PubChem CID: 177111005
• Molecular Formula: C48H43N3O
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.34
• IUPAC Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(-c4ccccc4)ccc3O)nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc32)cc1
• InChI: InChI=1S/C48H43N3O/c1-47(2,3)36-21-23-38(24-22-36)51-42-19-11-18-39(45(42)50-46(51)41-29-32(20-25-43(41)52)31-13-8-7-9-14-31)33-15-10-16-34(27-33)40-30-37(48(4,5)6)28-35-17-12-26-49-44(35)40/h7-30,52H,1-6H3
• InChIKey: WTQDUQXGLICDJE-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol?

The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol (CID 177111005) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol.

What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol?

The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol is CC(C)(C)c1ccc(-n2c(-c3cc(-c4ccccc4)ccc3O)nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc32)cc1.

What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol?

The InChIKey is WTQDUQXGLICDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3O/c1-47(2,3)36-21-23-38(24-22-36)51-42-19-11-18-39(45(42)50-46(51)41-29-32(20-25-43(41)52)31-13-8-7-9-14-31)33-15-10-16-34(27-33)40-30-37(48(4,5)6)28-35-17-12-26-49-44(35)40/h7-30,52H,1-6H3.

What are the key properties of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol?

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol has a molecular weight of 677.89 g/mol, XLogP of 12.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol is sourced from PubChem (CID 177111005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).