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

C68H57N3O — CID 140832886

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

2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 140832886) has the molecular formula C68H57N3O and a molecular weight of 932.22 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 140832886
• Molecular Formula: C68H57N3O
• Molecular Weight: 932.22 g/mol
• Exact Mass: 931.45
• IUPAC Name: 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc3n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C68H57N3O/c1-67(2,3)55-43-59(65(72)60(44-55)68(4,5)6)66-70-63-56(29-20-32-62(63)71(66)64-57(49-25-15-9-16-26-49)30-19-31-58(64)50-27-17-10-18-28-50)53-39-52(48-35-33-47(34-36-48)45-21-11-7-12-22-45)40-54(41-53)61-42-51(37-38-69-61)46-23-13-8-14-24-46/h7-44,72H,1-6H3
• InChIKey: KGEHUIZMTQVTEX-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.22
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 140832886) is 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc3n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c(O)c(C(C)(C)C)c1.

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

The InChIKey is KGEHUIZMTQVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57N3O/c1-67(2,3)55-43-59(65(72)60(44-55)68(4,5)6)66-70-63-56(29-20-32-62(63)71(66)64-57(49-25-15-9-16-26-49)30-19-31-58(64)50-27-17-10-18-28-50)53-39-52(48-35-33-47(34-36-48)45-21-11-7-12-22-45)40-54(41-53)61-42-51(37-38-69-61)46-23-13-8-14-24-46/h7-44,72H,1-6H3.

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

2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 932.22 g/mol, XLogP of 18.06, 9 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-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).