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

C51H47N3O — CID 163786633

IUPAC2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(C)c(-c5ccccc5)c4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C51H47N3O/c1-31-17-19-36(20-18-31)38-21-22-52-46(29-38)40-26-39(27-41(28-40)51(6,7)8)43-15-12-16-47-48(43)53-50(45-24-32(2)23-34(4)49(45)55)54(47)42-25-33(3)35(5)44(30-42)37-13-10-9-11-14-37/h9-30,55H,1-8H3
InChIKeyATABEBCPHYIPQC-UHFFFAOYSA-N
MW717.96 g/mol
LogP13.30
Rot. Bonds6

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

2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 163786633) has the molecular formula C51H47N3O and a molecular weight of 717.96 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID163786633
Molecular FormulaC51H47N3O
Molecular Weight717.96 g/mol
Exact Mass717.37
IUPAC Name2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(C)c(-c5ccccc5)c4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C51H47N3O/c1-31-17-19-36(20-18-31)38-21-22-52-46(29-38)40-26-39(27-41(28-40)51(6,7)8)43-15-12-16-47-48(43)53-50(45-24-32(2)23-34(4)49(45)55)54(47)42-25-33(3)35(5)44(30-42)37-13-10-9-11-14-37/h9-30,55H,1-8H3
InChIKeyATABEBCPHYIPQC-UHFFFAOYSA-N
XLogP13.30
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 513.30
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-[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-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-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
CID 163761780
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-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481254
2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479397
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-[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-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-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163953945
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 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) is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol is Cc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(C)c(-c5ccccc5)c4)cc(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is ATABEBCPHYIPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N3O/c1-31-17-19-36(20-18-31)38-21-22-52-46(29-38)40-26-39(27-41(28-40)51(6,7)8)43-15-12-16-47-48(43)53-50(45-24-32(2)23-34(4)49(45)55)54(47)42-25-33(3)35(5)44(30-42)37-13-10-9-11-14-37/h9-30,55H,1-8H3.
What are the key properties of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol?
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 717.96 g/mol, XLogP of 13.30, 6 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-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 163786633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).