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

C69H67N3O — CID 164701137

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

2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164701137) has the molecular formula C69H67N3O and a molecular weight of 955.32 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164701137
• Molecular Formula: C69H67N3O
• Molecular Weight: 955.32 g/mol
• Exact Mass: 954.53
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)c4)cccc32)cc1-c1ccccc1
• InChI: InChI=1S/C69H67N3O/c1-44(2)56-42-58(48-26-19-14-20-27-48)63(43-57(56)47-24-17-13-18-25-47)72-62-29-21-28-55(64(62)71-66(72)59-40-54(68(6,7)8)41-60(65(59)73)69(9,10)11)51-36-50(45-22-15-12-16-23-45)37-52(38-51)61-39-49(34-35-70-61)46-30-32-53(33-31-46)67(3,4)5/h12-44,73H,1-11H3/i44D
• InChIKey: JDSVGTWAPQKPSS-IVFQTVLQSA-N
• XLogP: 18.81
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.32
LogP ≤ 5	18.81
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-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol (CID 164701137) is 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)c4)cccc32)cc1-c1ccccc1.

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

The InChIKey is JDSVGTWAPQKPSS-IVFQTVLQSA-N. The full InChI is InChI=1S/C69H67N3O/c1-44(2)56-42-58(48-26-19-14-20-27-48)63(43-57(56)47-24-17-13-18-25-47)72-62-29-21-28-55(64(62)71-66(72)59-40-54(68(6,7)8)41-60(65(59)73)69(9,10)11)51-36-50(45-22-15-12-16-23-45)37-52(38-51)61-39-49(34-35-70-61)46-30-32-53(33-31-46)67(3,4)5/h12-44,73H,1-11H3/i44D.

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

2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 955.32 g/mol, XLogP of 18.81, 9 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-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164701137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).