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

C43H38F3N3O — CID 177110710

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

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177110710) has the molecular formula C43H38F3N3O and a molecular weight of 669.79 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177110710
• Molecular Formula: C43H38F3N3O
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.30
• IUPAC Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(C(C)(C)C)cc6cccnc56)cc(C(F)(F)F)c4)cccc32)cc1
• InChI: InChI=1S/C43H38F3N3O/c1-41(2,3)29-16-18-32(19-17-29)49-36-14-9-13-33(39(36)48-40(49)34-12-7-8-15-37(34)50)27-21-28(24-31(23-27)43(44,45)46)35-25-30(42(4,5)6)22-26-11-10-20-47-38(26)35/h7-25,50H,1-6H3
• InChIKey: WGRFODKZJFRSPY-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	11.89
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)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol (CID 177110710) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(C(C)(C)C)cc6cccnc56)cc(C(F)(F)F)c4)cccc32)cc1.

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

The InChIKey is WGRFODKZJFRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F3N3O/c1-41(2,3)29-16-18-32(19-17-29)49-36-14-9-13-33(39(36)48-40(49)34-12-7-8-15-37(34)50)27-21-28(24-31(23-27)43(44,45)46)35-25-30(42(4,5)6)22-26-11-10-20-47-38(26)35/h7-25,50H,1-6H3.

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

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 669.79 g/mol, XLogP of 11.89, 4 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)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177110710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).