3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C36H25N3O — CID 171425044

IUPAC3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]c1cccc(O)c1-c1nc2c(-c3cccc(-c4nc([2H])c([2H])c(-c5ccccc5)c4[2H])c3)cccc2n1-c1ccccc1
InChIInChI=1S/C36H25N3O/c40-34-20-8-7-17-31(34)36-38-35-30(18-10-19-33(35)39(36)29-15-5-2-6-16-29)27-13-9-14-28(23-27)32-24-26(21-22-37-32)25-11-3-1-4-12-25/h1-24,40H/i17D,21D,22D,24D
InChIKeyVBRTULIEOFAQIA-WVNGZGNVSA-N
MW519.64 g/mol
LogP8.79
Rot. Bonds5

About 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 171425044) has the molecular formula C36H25N3O and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID171425044
Molecular FormulaC36H25N3O
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]c1cccc(O)c1-c1nc2c(-c3cccc(-c4nc([2H])c([2H])c(-c5ccccc5)c4[2H])c3)cccc2n1-c1ccccc1
InChIInChI=1S/C36H25N3O/c40-34-20-8-7-17-31(34)36-38-35-30(18-10-19-33(35)39(36)29-15-5-2-6-16-29)27-13-9-14-28(23-27)32-24-26(21-22-37-32)25-11-3-1-4-12-25/h1-24,40H/i17D,21D,22D,24D
InChIKeyVBRTULIEOFAQIA-WVNGZGNVSA-N
XLogP8.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(5,6-dideuterio-4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 171424927
5-deuterio-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 171424937
2-[4-[3-(5-deuterio-4-thiophen-2-yl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 171425112
2-[1-(3-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153478117
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153477058
2-[1-phenyl-4-[3-phenyl-5-[5-(1-phenylethyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 164742379
6-methyl-4-[4-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]pyridin-3-ol
CID 140864229
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153479483
2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-thiophen-2-yl-2-pyridinyl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 171424869
2-[1-phenyl-4-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864857
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 163796406
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 171425044) is 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1cccc(O)c1-c1nc2c(-c3cccc(-c4nc([2H])c([2H])c(-c5ccccc5)c4[2H])c3)cccc2n1-c1ccccc1.
What is the InChIKey of 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is VBRTULIEOFAQIA-WVNGZGNVSA-N. The full InChI is InChI=1S/C36H25N3O/c40-34-20-8-7-17-31(34)36-38-35-30(18-10-19-33(35)39(36)29-15-5-2-6-16-29)27-13-9-14-28(23-27)32-24-26(21-22-37-32)25-11-3-1-4-12-25/h1-24,40H/i17D,21D,22D,24D.
What are the key properties of 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 519.64 g/mol, XLogP of 8.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 171425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).