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

C57H51N3O — CID 153477838

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

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153477838) has the molecular formula C57H51N3O and a molecular weight of 802.10 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153477838
• Molecular Formula: C57H51N3O
• Molecular Weight: 802.10 g/mol
• Exact Mass: 801.45
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4cc(C([2H])([2H])[2H])c(-c5ccccc5)cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C57H51N3O/c1-37-31-52(49(36-48(37)39-19-12-9-13-20-39)40-25-27-44(28-26-40)56(2,3)4)60-51-23-16-22-46(54(51)59-55(60)47-21-14-15-24-53(47)61)42-32-43(34-45(33-42)57(5,6)7)50-35-41(29-30-58-50)38-17-10-8-11-18-38/h8-36,61H,1-7H3/i1D3,8D,10D,11D,17D,18D
• InChIKey: SRAPOPFXISMSBV-YBUMRASCSA-N
• XLogP: 15.03
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.10
LogP ≤ 5	15.03
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-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153477838) is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4cc(C([2H])([2H])[2H])c(-c5ccccc5)cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].

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

The InChIKey is SRAPOPFXISMSBV-YBUMRASCSA-N. The full InChI is InChI=1S/C57H51N3O/c1-37-31-52(49(36-48(37)39-19-12-9-13-20-39)40-25-27-44(28-26-40)56(2,3)4)60-51-23-16-22-46(54(51)59-55(60)47-21-14-15-24-53(47)61)42-32-43(34-45(33-42)57(5,6)7)50-35-41(29-30-58-50)38-17-10-8-11-18-38/h8-36,61H,1-7H3/i1D3,8D,10D,11D,17D,18D.

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

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 802.10 g/mol, XLogP of 15.03, 8 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-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).