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

C32H32N2 — CID 167338968

IUPAC1-[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
SMILES[2H]C([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2ccc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C32H32N2/c1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24/h6-22H,1-5H3/i1D2,2D3,3D3,4D3,5D3,21D,22D
InChIKeyOWWFRPWMMLVHOQ-VZOKXQBQSA-N
MW460.72 g/mol
LogP8.91
Rot. Bonds10

About 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

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 (PubChem CID 167338968) has the molecular formula C32H32N2 and a molecular weight of 460.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167338968
Molecular FormulaC32H32N2
Molecular Weight460.72 g/mol
Exact Mass460.36
IUPAC Name1-[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
SMILES[2H]C([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2ccc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C32H32N2/c1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24/h6-22H,1-5H3/i1D2,2D3,3D3,4D3,5D3,21D,22D
InChIKeyOWWFRPWMMLVHOQ-VZOKXQBQSA-N
XLogP8.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.72
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole
CID 166043849
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
2-[6-[3-[1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]phenol;platinum
CID 168840373
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
CID 166564122
1-[2,6-di(propan-2-yl)phenyl]-2-[9-methyl-6,9-bis(trideuteriomethyl)fluoren-3-yl]benzimidazole
CID 160504964
2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol
CID 158148668
1-[2,6-di(propan-2-yl)phenyl]-2-(5,8,9,9-tetramethylfluoren-3-yl)benzimidazole
CID 156658589
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 167339134
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
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167338992
2-[2,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 141061579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2ccc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc2ccccc21)C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is OWWFRPWMMLVHOQ-VZOKXQBQSA-N. The full InChI is InChI=1S/C32H32N2/c1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24/h6-22H,1-5H3/i1D2,2D3,3D3,4D3,5D3,21D,22D.
What are the key properties of 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?
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 has a molecular weight of 460.72 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).