2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

C35H31N3O — CID 177094142

IUPAC2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
SMILESCc1ccnc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccccc3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C35H31N3O/c1-23-17-18-36-30(19-23)25-20-24(21-26(22-25)35(2,3)4)28-14-10-15-31-33(28)37-34(29-13-8-9-16-32(29)39)38(31)27-11-6-5-7-12-27/h5-22,39H,1-4H3
InChIKeyBGJHLJMCAFOWCV-UHFFFAOYSA-N
MW509.65 g/mol
LogP8.73
Rot. Bonds4

About 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (PubChem CID 177094142) has the molecular formula C35H31N3O and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
PubChem CID177094142
Molecular FormulaC35H31N3O
Molecular Weight509.65 g/mol
Exact Mass509.25
IUPAC Name2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
SMILESCc1ccnc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccccc3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C35H31N3O/c1-23-17-18-36-30(19-23)25-20-24(21-26(22-25)35(2,3)4)28-14-10-15-31-33(28)37-34(29-13-8-9-16-32(29)39)38(31)27-11-6-5-7-12-27/h5-22,39H,1-4H3
InChIKeyBGJHLJMCAFOWCV-UHFFFAOYSA-N
XLogP8.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-4-fluorophenol
CID 177094174
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-(3,5-ditert-butylphenyl)-5-(5-trimethylsilyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 140833081
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-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093805
3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
CID 162783614
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-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]phenol
CID 163675217
2-[4-[3-tert-butyl-5-[4-[9-(3,5-dipyridin-2-ylphenyl)carbazol-1-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093698
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol
CID 163418160
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol
CID 153481486

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (CID 177094142) is 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is Cc1ccnc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccccc3)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?
The InChIKey is BGJHLJMCAFOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O/c1-23-17-18-36-30(19-23)25-20-24(21-26(22-25)35(2,3)4)28-14-10-15-31-33(28)37-34(29-13-8-9-16-32(29)39)38(31)27-11-6-5-7-12-27/h5-22,39H,1-4H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol has a molecular weight of 509.65 g/mol, XLogP of 8.73, 4 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-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 177094142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).