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

C62H61N3O — CID 176593368

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

2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 176593368) has the molecular formula C62H61N3O and a molecular weight of 864.19 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 176593368
• Molecular Formula: C62H61N3O
• Molecular Weight: 864.19 g/mol
• Exact Mass: 863.48
• IUPAC Name: 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cccc(C(C)(C)C)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)c3)c2)cc(C(C)C)c1
• InChI: InChI=1S/C62H61N3O/c1-39(2)44-31-45(40(3)4)33-47(32-44)43-29-30-63-55(37-43)49-35-46(41-19-13-11-14-20-41)34-48(36-49)51-23-18-26-57-58(51)64-60(52-24-17-25-54(59(52)66)62(8,9)10)65(57)56-28-27-50(61(5,6)7)38-53(56)42-21-15-12-16-22-42/h11-40,66H,1-10H3
• InChIKey: JKTWCONNUANXPO-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.19
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol (CID 176593368) is 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cccc(C(C)(C)C)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)c3)c2)cc(C(C)C)c1.

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

The InChIKey is JKTWCONNUANXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39(2)44-31-45(40(3)4)33-47(32-44)43-29-30-63-55(37-43)49-35-46(41-19-13-11-14-20-41)34-48(36-49)51-23-18-26-57-58(51)64-60(52-24-17-25-54(59(52)66)62(8,9)10)65(57)56-28-27-50(61(5,6)7)38-53(56)42-21-15-12-16-22-42/h11-40,66H,1-10H3.

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

2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 864.19 g/mol, XLogP of 16.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176593368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).