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

C58H61N3O — CID 163769911

IUPAC4-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
SMILES[2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1O)C([2H])([2H])[2H]
InChIInChI=1S/C58H61N3O/c1-55(2,3)43-31-41(30-42(32-43)49-34-40(28-29-59-49)38-22-17-14-18-23-38)45-24-19-25-51-52(45)60-54(46-35-44(56(4,5)6)36-48(53(46)62)58(10,11)12)61(51)50-27-26-39(33-47(50)57(7,8)9)37-20-15-13-16-21-37/h13-36,62H,1-12H3/i10D3,11D3
InChIKeyUBBMXPUZABRDMK-XMIYMRPOSA-N
MW822.18 g/mol
LogP15.65
Rot. Bonds6

About 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

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 (PubChem CID 163769911) has the molecular formula C58H61N3O and a molecular weight of 822.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163769911
Molecular FormulaC58H61N3O
Molecular Weight822.18 g/mol
Exact Mass821.52
IUPAC Name4-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
SMILES[2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1O)C([2H])([2H])[2H]
InChIInChI=1S/C58H61N3O/c1-55(2,3)43-31-41(30-42(32-43)49-34-40(28-29-59-49)38-22-17-14-18-23-38)45-24-19-25-51-52(45)60-54(46-35-44(56(4,5)6)36-48(53(46)62)58(10,11)12)61(51)50-27-26-39(33-47(50)57(7,8)9)37-20-15-13-16-21-37/h13-36,62H,1-12H3/i10D3,11D3
InChIKeyUBBMXPUZABRDMK-XMIYMRPOSA-N
XLogP15.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.18
LogP ≤ 515.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-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]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163981929
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
2,4-ditert-butyl-6-[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 153477494
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-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
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-[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-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-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
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-[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-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478926
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1O)C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is UBBMXPUZABRDMK-XMIYMRPOSA-N. The full InChI is InChI=1S/C58H61N3O/c1-55(2,3)43-31-41(30-42(32-43)49-34-40(28-29-59-49)38-22-17-14-18-23-38)45-24-19-25-51-52(45)60-54(46-35-44(56(4,5)6)36-48(53(46)62)58(10,11)12)61(51)50-27-26-39(33-47(50)57(7,8)9)37-20-15-13-16-21-37/h13-36,62H,1-12H3/i10D3,11D3.
What are the key properties of 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?
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 has a molecular weight of 822.18 g/mol, XLogP of 15.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163769911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).