4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol

C47H41N3O — CID 177110662

About 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (PubChem CID 177110662) has the molecular formula C47H41N3O and a molecular weight of 663.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177110662
• Molecular Formula: C47H41N3O
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.32
• IUPAC Name: 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2cc(-c3ccccc3)cc3cccnc23)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccccc2)c1
• InChI: InChI=1S/C47H41N3O/c1-30(2)33-25-35(27-36(26-33)40-28-34(31-14-8-6-9-15-31)24-32-16-13-23-48-44(32)40)39-19-12-20-42-45(39)49-46(50(42)38-17-10-7-11-18-38)41-29-37(47(3,4)5)21-22-43(41)51/h6-30,51H,1-5H3
• InChIKey: BYEPVTHUXNVJTN-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (CID 177110662) is 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is CC(C)c1cc(-c2cc(-c3ccccc3)cc3cccnc23)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccccc2)c1.

What is the InChIKey of 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is BYEPVTHUXNVJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N3O/c1-30(2)33-25-35(27-36(26-33)40-28-34(31-14-8-6-9-15-31)24-32-16-13-23-48-44(32)40)39-19-12-20-42-45(39)49-46(50(42)38-17-10-7-11-18-38)41-29-37(47(3,4)5)21-22-43(41)51/h6-30,51H,1-5H3.

What are the key properties of 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 663.87 g/mol, XLogP of 12.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177110662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).