2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol

C57H51N3O — CID 153476525

About 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol

2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153476525) has the molecular formula C57H51N3O and a molecular weight of 794.06 g/mol. Its IUPAC name is 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153476525
• Molecular Formula: C57H51N3O
• Molecular Weight: 794.06 g/mol
• Exact Mass: 793.40
• IUPAC Name: 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1
• InChI: InChI=1S/C57H51N3O/c1-37-20-22-39(23-21-37)41-30-31-58-50(35-41)44-33-42(38-14-9-8-10-15-38)32-43(34-44)48-17-13-18-51-54(48)59-55(49-16-11-12-19-53(49)61)60(51)52-36-46(57(5,6)7)28-29-47(52)40-24-26-45(27-25-40)56(2,3)4/h8-36,61H,1-7H3
• InChIKey: XJTCXGNQDMYJKN-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.06
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (CID 153476525) is 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is Cc1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1.

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

The InChIKey is XJTCXGNQDMYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O/c1-37-20-22-39(23-21-37)41-30-31-58-50(35-41)44-33-42(38-14-9-8-10-15-38)32-43(34-44)48-17-13-18-51-54(48)59-55(49-16-11-12-19-53(49)61)60(51)52-36-46(57(5,6)7)28-29-47(52)40-24-26-45(27-25-40)56(2,3)4/h8-36,61H,1-7H3.

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

2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 794.06 g/mol, XLogP of 15.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153476525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).