5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole

C37H39F3N4 — CID 164730549

About 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole

5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (PubChem CID 164730549) has the molecular formula C37H39F3N4 and a molecular weight of 596.74 g/mol. Its IUPAC name is 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.

Molecular Properties

• Compound Name: 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
• PubChem CID: 164730549
• Molecular Formula: C37H39F3N4
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.31
• IUPAC Name: 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
• SMILES: Cc1cc(C)c(N2C=CN(c3cc(N4CN(c5c(C)cc(C)cc5C)c5cc(C)c(C)cc54)cc(C(F)(F)F)c3)C2)c(C)c1
• InChI: InChI=1S/C37H39F3N4/c1-22-11-26(5)35(27(6)12-22)42-10-9-41(20-42)31-17-30(37(38,39)40)18-32(19-31)43-21-44(34-16-25(4)24(3)15-33(34)43)36-28(7)13-23(2)14-29(36)8/h9-19H,20-21H2,1-8H3
• InChIKey: HURPNVYPUUYWEK-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?

The IUPAC name of 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (CID 164730549) is 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.

What is the SMILES notation for 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?

The canonical SMILES for 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is Cc1cc(C)c(N2C=CN(c3cc(N4CN(c5c(C)cc(C)cc5C)c5cc(C)c(C)cc54)cc(C(F)(F)F)c3)C2)c(C)c1.

What is the InChIKey of 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?

The InChIKey is HURPNVYPUUYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4/c1-22-11-26(5)35(27(6)12-22)42-10-9-41(20-42)31-17-30(37(38,39)40)18-32(19-31)43-21-44(34-16-25(4)24(3)15-33(34)43)36-28(7)13-23(2)14-29(36)8/h9-19H,20-21H2,1-8H3.

What are the key properties of 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?

5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole has a molecular weight of 596.74 g/mol, XLogP of 10.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 164730549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).