2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C52H49N3O — CID 153476141

IUPAC2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3C(C)(C)C)cc2)c1
InChIInChI=1S/C52H49N3O/c1-33-27-34(2)49(56)44(28-33)50-54-48-43(18-14-20-47(48)55(50)41-23-21-36(22-24-41)42-17-12-13-19-45(42)52(6,7)8)38-29-39(31-40(30-38)51(3,4)5)46-32-37(25-26-53-46)35-15-10-9-11-16-35/h9-32,56H,1-8H3
InChIKeyGPBWOPPCULMREO-UHFFFAOYSA-N
MW731.98 g/mol
LogP13.67
Rot. Bonds6

About 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153476141) has the molecular formula C52H49N3O and a molecular weight of 731.98 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID153476141
Molecular FormulaC52H49N3O
Molecular Weight731.98 g/mol
Exact Mass731.39
IUPAC Name2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3C(C)(C)C)cc2)c1
InChIInChI=1S/C52H49N3O/c1-33-27-34(2)49(56)44(28-33)50-54-48-43(18-14-20-47(48)55(50)41-23-21-36(22-24-41)42-17-12-13-19-45(42)52(6,7)8)38-29-39(31-40(30-38)51(3,4)5)46-32-37(25-26-53-46)35-15-10-9-11-16-35/h9-32,56H,1-8H3
InChIKeyGPBWOPPCULMREO-UHFFFAOYSA-N
XLogP13.67
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481254
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
CID 163786633
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
CID 163761780
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 167355129
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-dimethyl-6-[1-(3-methyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 163964316
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482056
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476241
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 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) is 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is GPBWOPPCULMREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O/c1-33-27-34(2)49(56)44(28-33)50-54-48-43(18-14-20-47(48)55(50)41-23-21-36(22-24-41)42-17-12-13-19-45(42)52(6,7)8)38-29-39(31-40(30-38)51(3,4)5)46-32-37(25-26-53-46)35-15-10-9-11-16-35/h9-32,56H,1-8H3.
What are the key properties of 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 731.98 g/mol, XLogP of 13.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153476141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).