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

C63H63N3O — CID 153477110

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153477110) has the molecular formula C63H63N3O and a molecular weight of 879.22 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153477110
• Molecular Formula: C63H63N3O
• Molecular Weight: 879.22 g/mol
• Exact Mass: 878.50
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1cc(-c2ccccc2)cc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1
• InChI: InChI=1S/C63H63N3O/c1-40(2)46-31-47(42-21-16-13-17-22-42)36-52(35-46)66-57-24-18-23-53(58(57)65-60(66)54-38-51(62(6,7)8)39-55(59(54)67)63(9,10)11)48-32-49(34-50(33-48)61(3,4)5)56-37-45(29-30-64-56)44-27-25-43(26-28-44)41-19-14-12-15-20-41/h12-40,67H,1-11H3/i40D
• InChIKey: SZNNHXKJPDTEGU-DAHCPWDWSA-N
• XLogP: 17.14
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.22
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol (CID 153477110) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1cc(-c2ccccc2)cc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1.

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

The InChIKey is SZNNHXKJPDTEGU-DAHCPWDWSA-N. The full InChI is InChI=1S/C63H63N3O/c1-40(2)46-31-47(42-21-16-13-17-22-42)36-52(35-46)66-57-24-18-23-53(58(57)65-60(66)54-38-51(62(6,7)8)39-55(59(54)67)63(9,10)11)48-32-49(34-50(33-48)61(3,4)5)56-37-45(29-30-64-56)44-27-25-43(26-28-44)41-19-14-12-15-20-41/h12-40,67H,1-11H3/i40D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 879.22 g/mol, XLogP of 17.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).