2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

C52H51N3O — CID 140831952

IUPAC2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)Cc1cc(-c2cc3ccccc3cn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C52H51N3O/c1-33(2)25-34-26-38(28-39(27-34)45-29-36-19-12-13-20-37(36)32-53-45)42-22-16-24-47-48(42)54-50(43-30-40(51(3,4)5)31-44(49(43)56)52(6,7)8)55(47)46-23-15-14-21-41(46)35-17-10-9-11-18-35/h9-24,26-33,56H,25H2,1-8H3
InChIKeyNYSDOMXOFKHCTA-UHFFFAOYSA-N
MW734.00 g/mol
LogP13.74
Rot. Bonds7

About 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140831952) has the molecular formula C52H51N3O and a molecular weight of 734.00 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
PubChem CID140831952
Molecular FormulaC52H51N3O
Molecular Weight734.00 g/mol
Exact Mass733.40
IUPAC Name2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)Cc1cc(-c2cc3ccccc3cn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C52H51N3O/c1-33(2)25-34-26-38(28-39(27-34)45-29-36-19-12-13-20-37(36)32-53-45)42-22-16-24-47-48(42)54-50(43-30-40(51(3,4)5)31-44(49(43)56)52(6,7)8)55(47)46-23-15-14-21-41(46)35-17-10-9-11-18-35/h9-24,26-33,56H,25H2,1-8H3
InChIKeyNYSDOMXOFKHCTA-UHFFFAOYSA-N
XLogP13.74
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
CID 140832158
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478874
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 167332447
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140832677
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-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 162782971
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162784151
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153482255
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2-trimethylsilylpropan-2-yl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 168730847
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 171425050

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 140831952) is 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)Cc1cc(-c2cc3ccccc3cn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is NYSDOMXOFKHCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51N3O/c1-33(2)25-34-26-38(28-39(27-34)45-29-36-19-12-13-20-37(36)32-53-45)42-22-16-24-47-48(42)54-50(43-30-40(51(3,4)5)31-44(49(43)56)52(6,7)8)55(47)46-23-15-14-21-41(46)35-17-10-9-11-18-35/h9-24,26-33,56H,25H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 734.00 g/mol, XLogP of 13.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).