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2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole

C40H27F3N2S — CID 156657468

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccc(C(F)(F)F)cc4-c4ccccc4)ccc(C)c23)cc1
InChIInChI=1S/C40H27F3N2S/c1-24-12-15-26(16-13-24)28-17-20-30-36(22-28)46-38-31(19-14-25(2)37(30)38)39-44-33-10-6-7-11-35(33)45(39)34-21-18-29(40(41,42)43)23-32(34)27-8-4-3-5-9-27/h3-23H,1-2H3/i1D3
InChIKeyQZIPWUHHJOPHEF-FIBGUPNXSA-N
MW627.75 g/mol
LogP12.03
Rot. Bonds5

About 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole

2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole (PubChem CID 156657468) has the molecular formula C40H27F3N2S and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
PubChem CID156657468
Molecular FormulaC40H27F3N2S
Molecular Weight627.75 g/mol
Exact Mass627.20
IUPAC Name2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccc(C(F)(F)F)cc4-c4ccccc4)ccc(C)c23)cc1
InChIInChI=1S/C40H27F3N2S/c1-24-12-15-26(16-13-24)28-17-20-30-36(22-28)46-38-31(19-14-25(2)37(30)38)39-44-33-10-6-7-11-35(33)45(39)34-21-18-29(40(41,42)43)23-32(34)27-8-4-3-5-9-27/h3-23H,1-2H3/i1D3
InChIKeyQZIPWUHHJOPHEF-FIBGUPNXSA-N
XLogP12.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole?
The IUPAC name of 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole (CID 156657468) is 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccc(C(F)(F)F)cc4-c4ccccc4)ccc(C)c23)cc1.
What is the InChIKey of 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole?
The InChIKey is QZIPWUHHJOPHEF-FIBGUPNXSA-N. The full InChI is InChI=1S/C40H27F3N2S/c1-24-12-15-26(16-13-24)28-17-20-30-36(22-28)46-38-31(19-14-25(2)37(30)38)39-44-33-10-6-7-11-35(33)45(39)34-21-18-29(40(41,42)43)23-32(34)27-8-4-3-5-9-27/h3-23H,1-2H3/i1D3.
What are the key properties of 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole?
2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole has a molecular weight of 627.75 g/mol, XLogP of 12.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 156657468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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