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

C₆₁H₆₇N₃O — CID 153478858

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478858) has the molecular formula C₆₁H₆₇N₃O and a molecular weight of 870.30 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478858
• Molecular Formula: C₆₁H₆₇N₃O
• Molecular Weight: 870.30 g/mol
• Exact Mass: 869.60
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4cc(C(C)C)cc(C([2H])(C)C)c4)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C61H67N3O/c1-37(2)43-28-44(38(3)4)30-45(29-43)41-23-24-54(39(5)27-41)64-55-22-18-21-50(56(55)63-58(64)51-35-49(60(9,10)11)36-52(57(51)65)61(12,13)14)46-31-47(33-48(32-46)59(6,7)8)53-34-42(25-26-62-53)40-19-16-15-17-20-40/h15-38,65H,1-14H3/i5D3,15D,16D,17D,19D,20D,25D,26D,34D,37D
• InChIKey: AQPCZUJXEAXUNY-KNHUMCQASA-N
• XLogP: 16.91
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.30
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153478858) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4cc(C(C)C)cc(C([2H])(C)C)c4)cc3C([2H])([2H])[2H])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-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is AQPCZUJXEAXUNY-KNHUMCQASA-N. The full InChI is InChI=1S/C61H67N3O/c1-37(2)43-28-44(38(3)4)30-45(29-43)41-23-24-54(39(5)27-41)64-55-22-18-21-50(56(55)63-58(64)51-35-49(60(9,10)11)36-52(57(51)65)61(12,13)14)46-31-47(33-48(32-46)59(6,7)8)53-34-42(25-26-62-53)40-19-16-15-17-20-40/h15-38,65H,1-14H3/i5D3,15D,16D,17D,19D,20D,25D,26D,34D,37D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 870.30 g/mol, XLogP of 16.91, 9 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-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153478858 — identifiers, structure, computed properties (public domain)

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