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

C59H63N3O — CID 176723049

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

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 176723049) has the molecular formula C59H63N3O and a molecular weight of 837.22 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 176723049
• Molecular Formula: C59H63N3O
• Molecular Weight: 837.22 g/mol
• Exact Mass: 836.54
• IUPAC Name: 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4O)n5-c4ccc(-c5c(C([2H])(C)C)cccc5C([2H])(C)C)cc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C59H63N3O/c1-35(2)43-32-51(38(7)8)57(63)52(33-43)58-61-56-50(44-29-45(31-46(30-44)59(10,11)12)53-34-42(27-28-60-53)40-21-19-39(9)20-22-40)17-14-18-54(56)62(58)47-25-23-41(24-26-47)55-48(36(3)4)15-13-16-49(55)37(5)6/h13-38,63H,1-12H3/i9D3,35D,36D,37D,38D
• InChIKey: RCKZIHUUBXBVBG-CRFASKKRSA-N
• XLogP: 16.56
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.22
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 176723049) is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4O)n5-c4ccc(-c5c(C([2H])(C)C)cccc5C([2H])(C)C)cc4)cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is RCKZIHUUBXBVBG-CRFASKKRSA-N. The full InChI is InChI=1S/C59H63N3O/c1-35(2)43-32-51(38(7)8)57(63)52(33-43)58-61-56-50(44-29-45(31-46(30-44)59(10,11)12)53-34-42(27-28-60-53)40-21-19-39(9)20-22-40)17-14-18-54(56)62(58)47-25-23-41(24-26-47)55-48(36(3)4)15-13-16-49(55)37(5)6/h13-38,63H,1-12H3/i9D3,35D,36D,37D,38D.

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

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 837.22 g/mol, XLogP of 16.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 176723049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).