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

C56H57N3O — CID 153476241

IUPAC2-[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
SMILESCc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C56H57N3O/c1-35-20-22-38(23-21-35)40-26-27-57-48(33-40)42-30-41(31-44(32-42)54(4,5)6)45-18-15-19-50-51(45)58-53(47-29-36(2)28-37(3)52(47)60)59(50)49-25-24-43(56(10,11)55(7,8)9)34-46(49)39-16-13-12-14-17-39/h12-34,60H,1-11H3
InChIKeyIPOYXMNFXJGXPN-UHFFFAOYSA-N
MW788.09 g/mol
LogP15.01
Rot. Bonds7

About 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

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 (PubChem CID 153476241) has the molecular formula C56H57N3O and a molecular weight of 788.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153476241
Molecular FormulaC56H57N3O
Molecular Weight788.09 g/mol
Exact Mass787.45
IUPAC Name2-[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
SMILESCc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C56H57N3O/c1-35-20-22-38(23-21-35)40-26-27-57-48(33-40)42-30-41(31-44(32-42)54(4,5)6)45-18-15-19-50-51(45)58-53(47-29-36(2)28-37(3)52(47)60)59(50)49-25-24-43(56(10,11)55(7,8)9)34-46(49)39-16-13-12-14-17-39/h12-34,60H,1-11H3
InChIKeyIPOYXMNFXJGXPN-UHFFFAOYSA-N
XLogP15.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.09
LogP ≤ 515.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2,4-dimethyl-6-[4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153476952
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-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482056
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 163783547
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-[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-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163592100
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-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479459
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-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)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-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is IPOYXMNFXJGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N3O/c1-35-20-22-38(23-21-35)40-26-27-57-48(33-40)42-30-41(31-44(32-42)54(4,5)6)45-18-15-19-50-51(45)58-53(47-29-36(2)28-37(3)52(47)60)59(50)49-25-24-43(56(10,11)55(7,8)9)34-46(49)39-16-13-12-14-17-39/h12-34,60H,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 788.09 g/mol, XLogP of 15.01, 7 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-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153476241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).