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

C62H61N3O — CID 153482014

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

2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153482014) has the molecular formula C62H61N3O and a molecular weight of 872.24 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153482014
• Molecular Formula: C62H61N3O
• Molecular Weight: 872.24 g/mol
• Exact Mass: 871.53
• IUPAC Name: 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3cc(-c4ccccc4)c(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C62H61N3O/c1-39(2)45-34-50(40(3)4)59(66)53(35-45)60-64-58-49(46-31-47(33-48(32-46)61(5,6)7)55-36-44(29-30-63-55)41-21-14-11-15-22-41)27-20-28-56(58)65(60)57-38-51(42-23-16-12-17-24-42)54(62(8,9)10)37-52(57)43-25-18-13-19-26-43/h11-40,66H,1-10H3/i11D,14D,15D,21D,22D,29D,30D,36D
• InChIKey: PWMQIZAMODAOJT-DCYVGWSQSA-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	872.24
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153482014) is 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3cc(-c4ccccc4)c(C(C)(C)C)cc3-c3ccccc3)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-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is PWMQIZAMODAOJT-DCYVGWSQSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39(2)45-34-50(40(3)4)59(66)53(35-45)60-64-58-49(46-31-47(33-48(32-46)61(5,6)7)55-36-44(29-30-63-55)41-21-14-11-15-22-41)27-20-28-56(58)65(60)57-38-51(42-23-16-12-17-24-42)54(62(8,9)10)37-52(57)43-25-18-13-19-26-43/h11-40,66H,1-10H3/i11D,14D,15D,21D,22D,29D,30D,36D.

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

2-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 872.24 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-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153482014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).