2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C60H57N3O — CID 164743305

IUPAC2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cccc(C(C)(C)C)c2O)n3-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1
InChIInChI=1S/C60H57N3O/c1-39-34-44(36-45(35-39)52-38-43(32-33-61-52)41-26-29-47(30-27-41)60(8,9)46-20-14-11-15-21-46)48-22-17-25-54-55(48)62-57(49-23-16-24-50(56(49)64)58(2,3)4)63(54)53-31-28-42(37-51(53)59(5,6)7)40-18-12-10-13-19-40/h10-38,64H,1-9H3/i1D3
InChIKeyRJHYYAZQZSOOPV-FIBGUPNXSA-N
MW839.15 g/mol
LogP15.69
Rot. Bonds9

About 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 164743305) has the molecular formula C60H57N3O and a molecular weight of 839.15 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID164743305
Molecular FormulaC60H57N3O
Molecular Weight839.15 g/mol
Exact Mass838.47
IUPAC Name2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cccc(C(C)(C)C)c2O)n3-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1
InChIInChI=1S/C60H57N3O/c1-39-34-44(36-45(35-39)52-38-43(32-33-61-52)41-26-29-47(30-27-41)60(8,9)46-20-14-11-15-21-46)48-22-17-25-54-55(48)62-57(49-23-16-24-50(56(49)64)58(2,3)4)63(54)53-31-28-42(37-51(53)59(5,6)7)40-18-12-10-13-19-40/h10-38,64H,1-9H3/i1D3
InChIKeyRJHYYAZQZSOOPV-FIBGUPNXSA-N
XLogP15.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.15
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593288
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
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153479313
2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-(1-phenylethyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164742286
4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163769911
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153481572
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-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476664
2-[4-[3-[4-[3,5-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-tert-butylphenol
CID 176593323
4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593341
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-phenylphenol
CID 164713226
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480012

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 164743305) is 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3c2nc(-c2cccc(C(C)(C)C)c2O)n3-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is RJHYYAZQZSOOPV-FIBGUPNXSA-N. The full InChI is InChI=1S/C60H57N3O/c1-39-34-44(36-45(35-39)52-38-43(32-33-61-52)41-26-29-47(30-27-41)60(8,9)46-20-14-11-15-21-46)48-22-17-25-54-55(48)62-57(49-23-16-24-50(56(49)64)58(2,3)4)63(54)53-31-28-42(37-51(53)59(5,6)7)40-18-12-10-13-19-40/h10-38,64H,1-9H3/i1D3.
What are the key properties of 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 839.15 g/mol, XLogP of 15.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).