4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol

C62H63N3O — CID 177109874

About 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol (PubChem CID 177109874) has the molecular formula C62H63N3O and a molecular weight of 866.21 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 177109874
• Molecular Formula: C62H63N3O
• Molecular Weight: 866.21 g/mol
• Exact Mass: 865.50
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol
• SMILES: Cc1cccc(C)c1-c1cc(-c2cc(C(C)(C)C)cc3cccnc23)cc(-c2cc(-c3c(C)cccc3C)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C62H63N3O/c1-37-17-14-18-38(2)55(37)44-30-42(29-43(31-44)51-36-48(62(11,12)13)32-41-21-16-28-63-57(41)51)50-33-45(56-39(3)19-15-20-40(56)4)34-53-58(50)64-59(52-35-47(61(8,9)10)24-27-54(52)66)65(53)49-25-22-46(23-26-49)60(5,6)7/h14-36,66H,1-13H3
• InChIKey: IOGMSKULTINIKY-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.21
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol (CID 177109874) is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol is Cc1cccc(C)c1-c1cc(-c2cc(C(C)(C)C)cc3cccnc23)cc(-c2cc(-c3c(C)cccc3C)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is IOGMSKULTINIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63N3O/c1-37-17-14-18-38(2)55(37)44-30-42(29-43(31-44)51-36-48(62(11,12)13)32-41-21-16-28-63-57(41)51)50-33-45(56-39(3)19-15-20-40(56)4)34-53-58(50)64-59(52-35-47(61(8,9)10)24-27-54(52)66)65(53)49-25-22-46(23-26-49)60(5,6)7/h14-36,66H,1-13H3.

What are the key properties of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol?

4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 866.21 g/mol, XLogP of 16.74, 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-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177109874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).