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

C57H67N3O — CID 177093907

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

2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 177093907) has the molecular formula C57H67N3O and a molecular weight of 810.18 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177093907
• Molecular Formula: C57H67N3O
• Molecular Weight: 810.18 g/mol
• Exact Mass: 809.53
• IUPAC Name: 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1ccnc(-c2cc(-c3ccccc3)cc(-c3cc(C(C)(C)C)cc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1
• InChI: InChI=1S/C57H67N3O/c1-35-22-23-58-48(24-35)39-26-37(36-20-18-17-19-21-36)25-38(27-39)45-31-43(56(11,12)13)34-49-50(45)59-52(46-32-42(55(8,9)10)33-47(51(46)61)57(14,15)16)60(49)44-29-40(53(2,3)4)28-41(30-44)54(5,6)7/h17-34,61H,1-16H3
• InChIKey: RYBHPYIZJDCAKG-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.18
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol (CID 177093907) is 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol is Cc1ccnc(-c2cc(-c3ccccc3)cc(-c3cc(C(C)(C)C)cc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1.

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

The InChIKey is RYBHPYIZJDCAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N3O/c1-35-22-23-58-48(24-35)39-26-37(36-20-18-17-19-21-36)25-38(27-39)45-31-43(56(11,12)13)34-49-50(45)59-52(46-32-42(55(8,9)10)33-47(51(46)61)57(14,15)16)60(49)44-29-40(53(2,3)4)28-41(30-44)54(5,6)7/h17-34,61H,1-16H3.

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

2,4-ditert-butyl-6-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 810.18 g/mol, XLogP of 15.59, 5 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-[6-tert-butyl-1-(3,5-ditert-butylphenyl)-4-[3-(4-methyl-2-pyridinyl)-5-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177093907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).