4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol

C61H67N3O — CID 163447592

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol (PubChem CID 163447592) has the molecular formula C61H67N3O and a molecular weight of 860.24 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 163447592
• Molecular Formula: C61H67N3O
• Molecular Weight: 860.24 g/mol
• Exact Mass: 859.54
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol
• SMILES: [2H]C(C)c1cc(-c2ccc(-n3c(-c4cc(C(C)(C)C)cc(C)c4O)nc4c(-c5cc(-c6cc(-c7ccc(C(C)(C)C)cc7)ccn6)cc(C(C)(C)C)c5)cccc43)c(C)c2)cc(C([2H])(C)C)c1
• InChI: InChI=1S/C61H67N3O/c1-15-40-29-44(37(2)3)31-45(30-40)42-21-24-54(38(4)27-42)64-55-18-16-17-51(56(55)63-58(64)52-36-49(60(9,10)11)28-39(5)57(52)65)46-32-47(34-50(33-46)61(12,13)14)53-35-43(25-26-62-53)41-19-22-48(23-20-41)59(6,7)8/h16-37,65H,15H2,1-14H3/i15D,37D
• InChIKey: CWULLBZRZPPJOI-DXQFMAMTSA-N
• XLogP: 16.66
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.24
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol (CID 163447592) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol is [2H]C(C)c1cc(-c2ccc(-n3c(-c4cc(C(C)(C)C)cc(C)c4O)nc4c(-c5cc(-c6cc(-c7ccc(C(C)(C)C)cc7)ccn6)cc(C(C)(C)C)c5)cccc43)c(C)c2)cc(C([2H])(C)C)c1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol?

The InChIKey is CWULLBZRZPPJOI-DXQFMAMTSA-N. The full InChI is InChI=1S/C61H67N3O/c1-15-40-29-44(37(2)3)31-45(30-40)42-21-24-54(38(4)27-42)64-55-18-16-17-51(56(55)63-58(64)52-36-49(60(9,10)11)28-39(5)57(52)65)46-32-47(34-50(33-46)61(12,13)14)53-35-43(25-26-62-53)41-19-22-48(23-20-41)59(6,7)8/h16-37,65H,15H2,1-14H3/i15D,37D.

What are the key properties of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol?

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol has a molecular weight of 860.24 g/mol, XLogP of 16.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 163447592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).