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

C62H69N3O — CID 153479299

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

2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153479299) has the molecular formula C62H69N3O and a molecular weight of 880.30 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153479299
• Molecular Formula: C62H69N3O
• Molecular Weight: 880.30 g/mol
• Exact Mass: 879.59
• IUPAC Name: 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C62H69N3O/c1-58(2,3)44-26-24-40(25-27-44)48-29-28-45(59(4,5)6)38-54(48)65-53-23-19-22-49(55(53)64-57(65)50-36-47(61(10,11)12)37-51(56(50)66)62(13,14)15)42-32-43(34-46(33-42)60(7,8)9)52-35-41(30-31-63-52)39-20-17-16-18-21-39/h16-38,66H,1-15H3/i16D,17D,18D,20D,21D,30D,31D,35D
• InChIKey: KCKQVKMRBFUESV-HDXBKEDNSA-N
• XLogP: 16.95
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.30
LogP ≤ 5	16.95
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-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153479299) is 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is KCKQVKMRBFUESV-HDXBKEDNSA-N. The full InChI is InChI=1S/C62H69N3O/c1-58(2,3)44-26-24-40(25-27-44)48-29-28-45(59(4,5)6)38-54(48)65-53-23-19-22-49(55(53)64-57(65)50-36-47(61(10,11)12)37-51(56(50)66)62(13,14)15)42-32-43(34-46(33-42)60(7,8)9)52-35-41(30-31-63-52)39-20-17-16-18-21-39/h16-38,66H,1-15H3/i16D,17D,18D,20D,21D,30D,31D,35D.

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

2,4-ditert-butyl-6-[1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 880.30 g/mol, XLogP of 16.95, 6 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-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).