1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole

C32H32N2 — CID 166564122

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccc(-c4ccccc4)cc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1
InChIInChI=1S/C32H32N2/c1-21(2)27-12-9-13-28(22(3)4)31(27)34-30-20-26(24-10-7-6-8-11-24)18-19-29(30)33-32(34)25-16-14-23(5)15-17-25/h6-22H,1-5H3/i5D3,21D,22D
InChIKeyUZYPXYCCMFMTSU-GYUSCTQZSA-N
MW449.65 g/mol
LogP8.91
Rot. Bonds6

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole (PubChem CID 166564122) has the molecular formula C32H32N2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
PubChem CID166564122
Molecular FormulaC32H32N2
Molecular Weight449.65 g/mol
Exact Mass449.29
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccc(-c4ccccc4)cc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1
InChIInChI=1S/C32H32N2/c1-21(2)27-12-9-13-28(22(3)4)31(27)34-30-20-26(24-10-7-6-8-11-24)18-19-29(30)33-32(34)25-16-14-23(5)15-17-25/h6-22H,1-5H3/i5D3,21D,22D
InChIKeyUZYPXYCCMFMTSU-GYUSCTQZSA-N
XLogP8.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole
CID 166043849
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 166564078
1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-(1,1,1,2,3,3-hexadeuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)phenyl]benzimidazole
CID 167338968
1-[2,6-di(propan-2-yl)phenyl]-2-[9-methyl-6,9-bis(trideuteriomethyl)fluoren-3-yl]benzimidazole
CID 160504964
1-(2-deuteriopropan-2-yl)-2-[4-(trideuteriomethyl)phenyl]benzimidazole
CID 166563825
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 167338965
2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 159318889
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168843043
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
CID 140593746
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole (CID 166564122) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2nc3ccc(-c4ccccc4)cc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1.
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole?
The InChIKey is UZYPXYCCMFMTSU-GYUSCTQZSA-N. The full InChI is InChI=1S/C32H32N2/c1-21(2)27-12-9-13-28(22(3)4)31(27)34-30-20-26(24-10-7-6-8-11-24)18-19-29(30)33-32(34)25-16-14-23(5)15-17-25/h6-22H,1-5H3/i5D3,21D,22D.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole has a molecular weight of 449.65 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole is sourced from PubChem (CID 166564122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).