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

C60H49N3O — CID 153478886

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

2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153478886) has the molecular formula C60H49N3O and a molecular weight of 828.07 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153478886
• Molecular Formula: C60H49N3O
• Molecular Weight: 828.07 g/mol
• Exact Mass: 827.39
• IUPAC Name: 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc3n2-c2cc(-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C60H49N3O/c1-39-30-40(2)58(64)54(31-39)59-62-57-53(22-15-23-56(57)63(59)52-36-48(43-20-13-8-14-21-43)35-51(38-52)60(3,4)5)49-32-47(42-18-11-7-12-19-42)33-50(34-49)55-37-46(28-29-61-55)45-26-24-44(25-27-45)41-16-9-6-10-17-41/h6-38,64H,1-5H3
• InChIKey: HTAGEPWQNNBCLX-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.07
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153478886) is 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc3n2-c2cc(-c3ccccc3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is HTAGEPWQNNBCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N3O/c1-39-30-40(2)58(64)54(31-39)59-62-57-53(22-15-23-56(57)63(59)52-36-48(43-20-13-8-14-21-43)35-51(38-52)60(3,4)5)49-32-47(42-18-11-7-12-19-42)33-50(34-49)55-37-46(28-29-61-55)45-26-24-44(25-27-45)41-16-9-6-10-17-41/h6-38,64H,1-5H3.

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

2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 828.07 g/mol, XLogP of 15.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).