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

C62H69N3O — CID 153478676

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

2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478676) has the molecular formula C62H69N3O and a molecular weight of 880.30 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478676
• Molecular Formula: C62H69N3O
• Molecular Weight: 880.30 g/mol
• Exact Mass: 879.59
• IUPAC Name: 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4ccccc4C(C)(C)C)c(C([2H])(C)C)c3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C62H69N3O/c1-38(2)50-37-46(27-28-48(50)49-19-16-17-21-52(49)61(10,11)12)65-55-22-18-20-47(56(55)64-58(65)51-35-45(60(7,8)9)36-53(57(51)66)62(13,14)15)42-31-43(33-44(32-42)59(4,5)6)54-34-41(29-30-63-54)40-25-23-39(3)24-26-40/h16-38,66H,1-15H3/i3D3,23D,24D,25D,26D,38D
• InChIKey: GCOPATNLCTXYRY-FWWBETFJSA-N
• XLogP: 17.08
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.30
LogP ≤ 5	17.08
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-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153478676) is 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4ccccc4C(C)(C)C)c(C([2H])(C)C)c3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is GCOPATNLCTXYRY-FWWBETFJSA-N. The full InChI is InChI=1S/C62H69N3O/c1-38(2)50-37-46(27-28-48(50)49-19-16-17-21-52(49)61(10,11)12)65-55-22-18-20-47(56(55)64-58(65)51-35-45(60(7,8)9)36-53(57(51)66)62(13,14)15)42-31-43(33-44(32-42)59(4,5)6)54-34-41(29-30-63-54)40-25-23-39(3)24-26-40/h16-38,66H,1-15H3/i3D3,23D,24D,25D,26D,38D.

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

2,4-ditert-butyl-6-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 880.30 g/mol, XLogP of 17.08, 8 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-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).