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

C41H41F3N4 — CID 164730543

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

5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (PubChem CID 164730543) has the molecular formula C41H41F3N4 and a molecular weight of 646.80 g/mol. Its IUPAC name is 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-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-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
• PubChem CID: 164730543
• Molecular Formula: C41H41F3N4
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.33
• IUPAC Name: 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
• SMILES: Cc1cc(C)c(N2CN(c3cc(N4CN(c5c(C)cc(C)cc5C)c5cc(C)c(C)cc54)cc(C(F)(F)F)c3)c3ccccc32)c(C)c1
• InChI: InChI=1S/C41H41F3N4/c1-24-13-28(5)39(29(6)14-24)47-22-45(35-11-9-10-12-36(35)47)33-19-32(41(42,43)44)20-34(21-33)46-23-48(38-18-27(4)26(3)17-37(38)46)40-30(7)15-25(2)16-31(40)8/h9-21H,22-23H2,1-8H3
• InChIKey: WIQNTYPDVUZMFL-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	11.67
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-benzimidazol-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-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (CID 164730543) is 5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-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-benzimidazol-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-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is Cc1cc(C)c(N2CN(c3cc(N4CN(c5c(C)cc(C)cc5C)c5cc(C)c(C)cc54)cc(C(F)(F)F)c3)c3ccccc32)c(C)c1.

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

The InChIKey is WIQNTYPDVUZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N4/c1-24-13-28(5)39(29(6)14-24)47-22-45(35-11-9-10-12-36(35)47)33-19-32(41(42,43)44)20-34(21-33)46-23-48(38-18-27(4)26(3)17-37(38)46)40-30(7)15-25(2)16-31(40)8/h9-21H,22-23H2,1-8H3.

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

5,6-dimethyl-1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole has a molecular weight of 646.80 g/mol, XLogP of 11.67, 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-benzimidazol-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 164730543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).