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

C61H67N3O — CID 153480968

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 153480968) has the molecular formula C61H67N3O and a molecular weight of 877.34 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• PubChem CID: 153480968
• Molecular Formula: C61H67N3O
• Molecular Weight: 877.34 g/mol
• Exact Mass: 876.65
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• SMILES: [2H]C(C)(C)c1cc(-n2c(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C61H67N3O/c1-38(2)50-37-47(27-28-48(50)40-19-16-15-17-20-40)64-54-22-18-21-49(55(54)63-57(64)51-35-46(60(9,10)11)36-52(56(51)65)61(12,13)14)42-31-43(33-45(32-42)59(6,7)8)53-34-41(29-30-62-53)39-23-25-44(26-24-39)58(3,4)5/h15-38,65H,1-14H3/i9D3,10D3,11D3,12D3,13D3,14D3,38D
• InChIKey: QMTYBUNSRMCWPW-USISSEDWSA-N
• XLogP: 16.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.34
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 153480968) is 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]C(C)(C)c1cc(-n2c(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1.

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

The InChIKey is QMTYBUNSRMCWPW-USISSEDWSA-N. The full InChI is InChI=1S/C61H67N3O/c1-38(2)50-37-47(27-28-48(50)40-19-16-15-17-20-40)64-54-22-18-21-49(55(54)63-57(64)51-35-46(60(9,10)11)36-52(56(51)65)61(12,13)14)42-31-43(33-45(32-42)59(6,7)8)53-34-41(29-30-62-53)39-23-25-44(26-24-39)58(3,4)5/h15-38,65H,1-14H3/i9D3,10D3,11D3,12D3,13D3,14D3,38D.

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 877.34 g/mol, XLogP of 16.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 153480968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).