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

C39H43F3N4 — CID 164730615

IUPAC1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
SMILESCC1=C(C)N(c2c(C)cc(C)cc2C)CN1c1cc(N2CN(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C39H43F3N4/c1-22-11-26(5)37(27(6)12-22)44-20-43(30(9)31(44)10)33-17-32(39(40,41)42)18-34(19-33)45-21-46(36-16-25(4)24(3)15-35(36)45)38-28(7)13-23(2)14-29(38)8/h11-19H,20-21H2,1-10H3
InChIKeyCXEKJVAGHWQADY-UHFFFAOYSA-N
MW624.80 g/mol
LogP10.96
Rot. Bonds4

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

1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (PubChem CID 164730615) has the molecular formula C39H43F3N4 and a molecular weight of 624.80 g/mol. Its IUPAC name is 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
PubChem CID164730615
Molecular FormulaC39H43F3N4
Molecular Weight624.80 g/mol
Exact Mass624.34
IUPAC Name1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
SMILESCC1=C(C)N(c2c(C)cc(C)cc2C)CN1c1cc(N2CN(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C39H43F3N4/c1-22-11-26(5)37(27(6)12-22)44-20-43(30(9)31(44)10)33-17-32(39(40,41)42)18-34(19-33)45-21-46(36-16-25(4)24(3)15-35(36)45)38-28(7)13-23(2)14-29(38)8/h11-19H,20-21H2,1-10H3
InChIKeyCXEKJVAGHWQADY-UHFFFAOYSA-N
XLogP10.96
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The IUPAC name of 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (CID 164730615) is 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.
What is the SMILES notation for 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The canonical SMILES for 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is CC1=C(C)N(c2c(C)cc(C)cc2C)CN1c1cc(N2CN(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The InChIKey is CXEKJVAGHWQADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4/c1-22-11-26(5)37(27(6)12-22)44-20-43(30(9)31(44)10)33-17-32(39(40,41)42)18-34(19-33)45-21-46(36-16-25(4)24(3)15-35(36)45)38-28(7)13-23(2)14-29(38)8/h11-19H,20-21H2,1-10H3.
What are the key properties of 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole has a molecular weight of 624.80 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,5-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-5-(trifluoromethyl)phenyl]-5,6-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 164730615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).