2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol

C64H55N3O — CID 164713072

IUPAC2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
SMILES[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-n3c(-c4cccc(-c5ccccc5-c5ccccc5)c4O)nc4c(-c5cc(-c6cc(-c7ccccc7)ccn6)cc(C(C)(C)C)c5)cccc43)cc2)CC1
InChIInChI=1S/C64H55N3O/c1-64(2,3)52-40-50(39-51(41-52)59-42-49(37-38-65-59)44-19-9-5-10-20-44)55-25-16-28-60-61(55)66-63(58-27-15-26-57(62(58)68)56-24-14-13-23-54(56)48-21-11-6-12-22-48)67(60)53-35-33-47(34-36-53)46-31-29-45(30-32-46)43-17-7-4-8-18-43/h4-28,33-42,45-46,68H,29-32H2,1-3H3/i45D,46D
InChIKeyKKZFRDVMYUGHTA-VXZJTIHESA-N
MW884.18 g/mol
LogP16.87
Rot. Bonds9

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

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol (PubChem CID 164713072) has the molecular formula C64H55N3O and a molecular weight of 884.18 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
PubChem CID164713072
Molecular FormulaC64H55N3O
Molecular Weight884.18 g/mol
Exact Mass883.45
IUPAC Name2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
SMILES[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-n3c(-c4cccc(-c5ccccc5-c5ccccc5)c4O)nc4c(-c5cc(-c6cc(-c7ccccc7)ccn6)cc(C(C)(C)C)c5)cccc43)cc2)CC1
InChIInChI=1S/C64H55N3O/c1-64(2,3)52-40-50(39-51(41-52)59-42-49(37-38-65-59)44-19-9-5-10-20-44)55-25-16-28-60-61(55)66-63(58-27-15-26-57(62(58)68)56-24-14-13-23-54(56)48-21-11-6-12-22-48)67(60)53-35-33-47(34-36-53)46-31-29-45(30-32-46)43-17-7-4-8-18-43/h4-28,33-42,45-46,68H,29-32H2,1-3H3/i45D,46D
InChIKeyKKZFRDVMYUGHTA-VXZJTIHESA-N
XLogP16.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.18
LogP ≤ 516.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol with MolForge

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Related Compounds

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-phenylphenol;platinum
CID 164713344
2-[1-[4-(cyclopentylmethyl)-2-phenylphenyl]-4-[3-[4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
CID 164713298
2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476141
2-[4-[3-tert-butyl-5-[4-[4-(3-methylpentan-3-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
CID 164713152
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 176593595
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]phenol
CID 163682700
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481254
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-cyclohexylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713677
2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478886
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153481042
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-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
CID 164713393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol (CID 164713072) is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol is [2H]C1(c2ccccc2)CCC([2H])(c2ccc(-n3c(-c4cccc(-c5ccccc5-c5ccccc5)c4O)nc4c(-c5cc(-c6cc(-c7ccccc7)ccn6)cc(C(C)(C)C)c5)cccc43)cc2)CC1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol?
The InChIKey is KKZFRDVMYUGHTA-VXZJTIHESA-N. The full InChI is InChI=1S/C64H55N3O/c1-64(2,3)52-40-50(39-51(41-52)59-42-49(37-38-65-59)44-19-9-5-10-20-44)55-25-16-28-60-61(55)66-63(58-27-15-26-57(62(58)68)56-24-14-13-23-54(56)48-21-11-6-12-22-48)67(60)53-35-33-47(34-36-53)46-31-29-45(30-32-46)43-17-7-4-8-18-43/h4-28,33-42,45-46,68H,29-32H2,1-3H3/i45D,46D.
What are the key properties of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol?
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol has a molecular weight of 884.18 g/mol, XLogP of 16.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol is sourced from PubChem (CID 164713072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).