2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol

C62H61N3O — CID 153477215

IUPAC2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
SMILESCCC(C)(C)c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C62H61N3O/c1-11-62(9,10)48-29-30-55(51(39-48)44-21-16-13-17-22-44)65-56-24-18-23-50(57(56)64-59(65)52-33-40(2)34-53(58(52)66)61(6,7)8)46-35-47(37-49(36-46)60(3,4)5)54-38-45(31-32-63-54)43-27-25-42(26-28-43)41-19-14-12-15-20-41/h12-39,66H,11H2,1-10H3
InChIKeyWJRNILQSSVZGAO-UHFFFAOYSA-N
MW864.19 g/mol
LogP16.72
Rot. Bonds9

About 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol

2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (PubChem CID 153477215) has the molecular formula C62H61N3O and a molecular weight of 864.19 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
PubChem CID153477215
Molecular FormulaC62H61N3O
Molecular Weight864.19 g/mol
Exact Mass863.48
IUPAC Name2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
SMILESCCC(C)(C)c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C62H61N3O/c1-11-62(9,10)48-29-30-55(51(39-48)44-21-16-13-17-22-44)65-56-24-18-23-50(57(56)64-59(65)52-33-40(2)34-53(58(52)66)61(6,7)8)46-35-47(37-49(36-46)60(3,4)5)54-38-45(31-32-63-54)43-27-25-42(26-28-43)41-19-14-12-15-20-41/h12-39,66H,11H2,1-10H3
InChIKeyWJRNILQSSVZGAO-UHFFFAOYSA-N
XLogP16.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.19
LogP ≤ 516.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153476575
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 167331881
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153480064
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-tert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
CID 153480860
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(3-methylpentan-3-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713104
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478380
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
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2,4-dimethyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153477552
2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479075
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153482594

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (CID 153477215) is 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is CCC(C)(C)c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol?
The InChIKey is WJRNILQSSVZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N3O/c1-11-62(9,10)48-29-30-55(51(39-48)44-21-16-13-17-22-44)65-56-24-18-23-50(57(56)64-59(65)52-33-40(2)34-53(58(52)66)61(6,7)8)46-35-47(37-49(36-46)60(3,4)5)54-38-45(31-32-63-54)43-27-25-42(26-28-43)41-19-14-12-15-20-41/h12-39,66H,11H2,1-10H3.
What are the key properties of 2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol?
2-tert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol has a molecular weight of 864.19 g/mol, XLogP of 16.72, 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-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 153477215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).