2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C58H53N3O — CID 153479796

IUPAC2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(-c5ccccc5)cc4C([2H])([2H])[2H])c3)c2)cc1
InChIInChI=1S/C58H53N3O/c1-37-22-24-41(25-23-37)43-28-29-59-51(34-43)46-32-44(40-18-13-10-14-19-40)31-45(33-46)48-20-15-21-53-54(48)60-56(49-35-47(57(3,4)5)36-50(55(49)62)58(6,7)8)61(53)52-27-26-42(30-38(52)2)39-16-11-9-12-17-39/h9-36,62H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyQXDVEXWKVJLHIO-JFUAVBILSA-N
MW832.23 g/mol
LogP15.34
Rot. Bonds9

About 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153479796) has the molecular formula C58H53N3O and a molecular weight of 832.23 g/mol. Its IUPAC name is 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
PubChem CID153479796
Molecular FormulaC58H53N3O
Molecular Weight832.23 g/mol
Exact Mass831.57
IUPAC Name2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(-c5ccccc5)cc4C([2H])([2H])[2H])c3)c2)cc1
InChIInChI=1S/C58H53N3O/c1-37-22-24-41(25-23-37)43-28-29-59-51(34-43)46-32-44(40-18-13-10-14-19-40)31-45(33-46)48-20-15-21-53-54(48)60-56(49-35-47(57(3,4)5)36-50(55(49)62)58(6,7)8)61(53)52-27-26-42(30-38(52)2)39-16-11-9-12-17-39/h9-36,62H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyQXDVEXWKVJLHIO-JFUAVBILSA-N
XLogP15.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.23
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153479469
2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[4-[3-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153479672
2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 167331817
2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477763
2-[4-[3-[4-[3,5-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-tert-butylphenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153477826
2-[4-[3-tert-butyl-5-[4-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153479153
2,4-ditert-butyl-6-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153482355
2,4-ditert-butyl-6-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153477868
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163951956
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153480870
2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 153481129
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 176593520

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153479796) is 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(-c5ccccc5)cc4C([2H])([2H])[2H])c3)c2)cc1.
What is the InChIKey of 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?
The InChIKey is QXDVEXWKVJLHIO-JFUAVBILSA-N. The full InChI is InChI=1S/C58H53N3O/c1-37-22-24-41(25-23-37)43-28-29-59-51(34-43)46-32-44(40-18-13-10-14-19-40)31-45(33-46)48-20-15-21-53-54(48)60-56(49-35-47(57(3,4)5)36-50(55(49)62)58(6,7)8)61(53)52-27-26-42(30-38(52)2)39-16-11-9-12-17-39/h9-36,62H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3.
What are the key properties of 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?
2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 832.23 g/mol, XLogP of 15.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).