2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C60H56FN3O — CID 164518279

IUPAC2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccc(F)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C60H56FN3O/c1-58(2,3)45-25-28-53(49(35-45)40-19-14-11-15-20-40)64-54-22-16-21-48(55(54)63-57(64)50-36-46(59(4,5)6)37-51(56(50)65)60(7,8)9)43-31-42(39-23-26-47(61)27-24-39)32-44(33-43)52-34-41(29-30-62-52)38-17-12-10-13-18-38/h10-37,65H,1-9H3
InChIKeyZAQCRJDQZHCSOJ-UHFFFAOYSA-N
MW854.13 g/mol
LogP16.16
Rot. Bonds7

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

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 164518279) has the molecular formula C60H56FN3O and a molecular weight of 854.13 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID164518279
Molecular FormulaC60H56FN3O
Molecular Weight854.13 g/mol
Exact Mass853.44
IUPAC Name2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccc(F)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C60H56FN3O/c1-58(2,3)45-25-28-53(49(35-45)40-19-14-11-15-20-40)64-54-22-16-21-48(55(54)63-57(64)50-36-46(59(4,5)6)37-51(56(50)65)60(7,8)9)43-31-42(39-23-26-47(61)27-24-39)32-44(33-43)52-34-41(29-30-62-52)38-17-12-10-13-18-38/h10-37,65H,1-9H3
InChIKeyZAQCRJDQZHCSOJ-UHFFFAOYSA-N
XLogP16.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.13
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 164518279) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccc(F)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is ZAQCRJDQZHCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56FN3O/c1-58(2,3)45-25-28-53(49(35-45)40-19-14-11-15-20-40)64-54-22-16-21-48(55(54)63-57(64)50-36-46(59(4,5)6)37-51(56(50)65)60(7,8)9)43-31-42(39-23-26-47(61)27-24-39)32-44(33-43)52-34-41(29-30-62-52)38-17-12-10-13-18-38/h10-37,65H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 854.13 g/mol, XLogP of 16.16, 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-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164518279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).