2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
C52H49N3O — CID 153478008
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
InChIInChI=1S/C52H49N3O/c1-32(2)36-17-19-38(20-18-36)40-23-24-53-46(31-40)42-28-41(29-43(30-42)52(6,7)8)44-15-12-16-48-49(44)54-51(45-26-33(3)25-35(5)50(45)56)55(48)47-22-21-39(27-34(47)4)37-13-10-9-11-14-37/h9-32,56H,1-8H3/i4D3,32D
InChIKeyUPKBXRQZTNVQBL-WRCISJLESA-N
MW736.01 g/mol
LogP13.81
Rot. Bonds8
About 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153478008) has the molecular formula C52H49N3O and a molecular weight of 736.01 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
Molecular Properties
| Compound Name | 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol |
|---|---|
| PubChem CID | 153478008 |
| Molecular Formula | C52H49N3O |
| Molecular Weight | 736.01 g/mol |
| Exact Mass | 735.41 |
| IUPAC Name | 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol |
| SMILES | [2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21 |
| InChI | InChI=1S/C52H49N3O/c1-32(2)36-17-19-38(20-18-36)40-23-24-53-46(31-40)42-28-41(29-43(30-42)52(6,7)8)44-15-12-16-48-49(44)54-51(45-26-33(3)25-35(5)50(45)56)55(48)47-22-21-39(27-34(47)4)37-13-10-9-11-14-37/h9-32,56H,1-8H3/i4D3,32D |
| InChIKey | UPKBXRQZTNVQBL-WRCISJLESA-N |
| XLogP | 13.81 |
| TPSA | 50.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 56 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 736.01 |
| LogP ≤ 5 | 13.81 |
| 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-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153478008) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.
What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is UPKBXRQZTNVQBL-WRCISJLESA-N. The full InChI is InChI=1S/C52H49N3O/c1-32(2)36-17-19-38(20-18-36)40-23-24-53-46(31-40)42-28-41(29-43(30-42)52(6,7)8)44-15-12-16-48-49(44)54-51(45-26-33(3)25-35(5)50(45)56)55(48)47-22-21-39(27-34(47)4)37-13-10-9-11-14-37/h9-32,56H,1-8H3/i4D3,32D.
What are the key properties of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 736.01 g/mol, XLogP of 13.81, 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-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153478008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153478008 — identifiers, structure, computed properties (public domain)
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