4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C62H61N3O — CID 176593504

IUPAC4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C62H61N3O/c1-39-20-22-41(23-21-39)44-30-31-63-54(36-44)46-33-45(34-49(35-46)62(9,10)11)50-18-15-19-55-58(50)64-59(53-37-48(61(6,7)8)28-29-57(53)66)65(55)56-32-40(2)51(38-52(56)42-16-13-12-14-17-42)43-24-26-47(27-25-43)60(3,4)5/h12-38,66H,1-11H3/i2D3
InChIKeyNNFGSTNVXNIALI-BMSJAHLVSA-N
MW867.21 g/mol
LogP16.64
Rot. Bonds8

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 176593504) has the molecular formula C62H61N3O and a molecular weight of 867.21 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID176593504
Molecular FormulaC62H61N3O
Molecular Weight867.21 g/mol
Exact Mass866.50
IUPAC Name4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C62H61N3O/c1-39-20-22-41(23-21-39)44-30-31-63-54(36-44)46-33-45(34-49(35-46)62(9,10)11)50-18-15-19-55-58(50)64-59(53-37-48(61(6,7)8)28-29-57(53)66)65(55)56-32-40(2)51(38-52(56)42-16-13-12-14-17-42)43-24-26-47(27-25-43)60(3,4)5/h12-38,66H,1-11H3/i2D3
InChIKeyNNFGSTNVXNIALI-BMSJAHLVSA-N
XLogP16.64
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.21
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153478510
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153477838
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481968
2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476872
2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479027
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713454
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163953945
2,4-ditert-butyl-6-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 163981151
2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153476525
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482508

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 176593504) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)ccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is NNFGSTNVXNIALI-BMSJAHLVSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39-20-22-41(23-21-39)44-30-31-63-54(36-44)46-33-45(34-49(35-46)62(9,10)11)50-18-15-19-55-58(50)64-59(53-37-48(61(6,7)8)28-29-57(53)66)65(55)56-32-40(2)51(38-52(56)42-16-13-12-14-17-42)43-24-26-47(27-25-43)60(3,4)5/h12-38,66H,1-11H3/i2D3.
What are the key properties of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 867.21 g/mol, XLogP of 16.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176593504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).