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

C58H60FN3O — CID 164518281

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 164518281) has the molecular formula C58H60FN3O and a molecular weight of 834.14 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 164518281
• Molecular Formula: C58H60FN3O
• Molecular Weight: 834.14 g/mol
• Exact Mass: 833.47
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(F)cc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C58H60FN3O/c1-55(2,3)41-23-26-50(46(33-41)37-17-14-13-15-18-37)62-51-20-16-19-45(52(51)61-54(62)47-34-43(57(7,8)9)35-48(53(47)63)58(10,11)12)39-29-40(31-42(30-39)56(4,5)6)49-32-38(27-28-60-49)36-21-24-44(59)25-22-36/h13-35,63H,1-12H3
• InChIKey: JYERTFJEXZFIQY-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.14
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 164518281) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(F)cc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is JYERTFJEXZFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60FN3O/c1-55(2,3)41-23-26-50(46(33-41)37-17-14-13-15-18-37)62-51-20-16-19-45(52(51)61-54(62)47-34-43(57(7,8)9)35-48(53(47)63)58(10,11)12)39-29-40(31-42(30-39)56(4,5)6)49-32-38(27-28-60-49)36-21-24-44(59)25-22-36/h13-35,63H,1-12H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 834.14 g/mol, XLogP of 15.79, 6 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-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 164518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).