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

C63H71N3O — CID 153482472

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

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 153482472) has the molecular formula C63H71N3O and a molecular weight of 904.39 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 153482472
• Molecular Formula: C63H71N3O
• Molecular Weight: 904.39 g/mol
• Exact Mass: 903.67
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C([2H])(C)C)cc(C([2H])(C)C)c3O)n4-c3ccc(C(C)(C)C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C63H71N3O/c1-39(2)44-35-51(40(3)4)58(67)53(36-44)59-65-57-50(22-19-23-56(57)66(59)55-29-28-48(63(14,15)62(11,12)13)38-52(55)42-20-17-16-18-21-42)45-32-46(34-49(33-45)61(8,9)10)54-37-43(30-31-64-54)41-24-26-47(27-25-41)60(5,6)7/h16-40,67H,1-15H3/i5D3,6D3,7D3,24D,25D,26D,27D,30D,31D,37D,39D,40D
• InChIKey: ITFGLIYDVQVWOO-TXYBVZLPSA-N
• XLogP: 17.63
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.39
LogP ≤ 5	17.63
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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 153482472) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C([2H])(C)C)cc(C([2H])(C)C)c3O)n4-c3ccc(C(C)(C)C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is ITFGLIYDVQVWOO-TXYBVZLPSA-N. The full InChI is InChI=1S/C63H71N3O/c1-39(2)44-35-51(40(3)4)58(67)53(36-44)59-65-57-50(22-19-23-56(57)66(59)55-29-28-48(63(14,15)62(11,12)13)38-52(55)42-20-17-16-18-21-42)45-32-46(34-49(33-45)61(8,9)10)54-37-43(30-31-64-54)41-24-26-47(27-25-41)60(5,6)7/h16-40,67H,1-15H3/i5D3,6D3,7D3,24D,25D,26D,27D,30D,31D,37D,39D,40D.

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

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 904.39 g/mol, XLogP of 17.63, 9 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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 153482472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).