2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum
C63H66N3OPt- — CID 155762751
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]c(-c4cccc5c4nc(-c4cc(C6CCCCC6)cc(C6CCCCC6)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.[Pt]
InChIInChI=1S/C63H66N3O.Pt/c1-41-26-28-43(29-27-41)46-32-33-64-56(39-46)49-34-48(35-51(36-49)63(5,6)7)52-24-17-25-58-59(52)65-61(66(58)57-31-30-50(62(2,3)4)40-53(57)44-20-13-9-14-21-44)55-38-47(42-18-11-8-12-19-42)37-54(60(55)67)45-22-15-10-16-23-45;/h9,13-14,17,20-21,24-33,35-40,42,45,67H,8,10-12,15-16,18-19,22-23H2,1-7H3;/q-1;/i1D3;
InChIKeyUGDCNWKNGFFLNW-NIIDSAIPSA-N
MW1079.34 g/mol
LogP17.26
Rot. Bonds9
About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum (PubChem CID 155762751) has the molecular formula C63H66N3OPt- and a molecular weight of 1079.34 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum.
Molecular Properties
| Compound Name | 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum |
|---|---|
| PubChem CID | 155762751 |
| Molecular Formula | C63H66N3OPt- |
| Molecular Weight | 1079.34 g/mol |
| Exact Mass | 1078.50 |
| IUPAC Name | 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum |
| SMILES | [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]c(-c4cccc5c4nc(-c4cc(C6CCCCC6)cc(C6CCCCC6)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.[Pt] |
| InChI | InChI=1S/C63H66N3O.Pt/c1-41-26-28-43(29-27-41)46-32-33-64-56(39-46)49-34-48(35-51(36-49)63(5,6)7)52-24-17-25-58-59(52)65-61(66(58)57-31-30-50(62(2,3)4)40-53(57)44-20-13-9-14-21-44)55-38-47(42-18-11-8-12-19-42)37-54(60(55)67)45-22-15-10-16-23-45;/h9,13-14,17,20-21,24-33,35-40,42,45,67H,8,10-12,15-16,18-19,22-23H2,1-7H3;/q-1;/i1D3; |
| InChIKey | UGDCNWKNGFFLNW-NIIDSAIPSA-N |
| XLogP | 17.26 |
| TPSA | 50.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1079.34 |
| LogP ≤ 5 | 17.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum?
The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum (CID 155762751) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum?
The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]c(-c4cccc5c4nc(-c4cc(C6CCCCC6)cc(C6CCCCC6)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.[Pt].
What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum?
The InChIKey is UGDCNWKNGFFLNW-NIIDSAIPSA-N. The full InChI is InChI=1S/C63H66N3O.Pt/c1-41-26-28-43(29-27-41)46-32-33-64-56(39-46)49-34-48(35-51(36-49)63(5,6)7)52-24-17-25-58-59(52)65-61(66(58)57-31-30-50(62(2,3)4)40-53(57)44-20-13-9-14-21-44)55-38-47(42-18-11-8-12-19-42)37-54(60(55)67)45-22-15-10-16-23-45;/h9,13-14,17,20-21,24-33,35-40,42,45,67H,8,10-12,15-16,18-19,22-23H2,1-7H3;/q-1;/i1D3;.
What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum?
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum has a molecular weight of 1079.34 g/mol, XLogP of 17.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dicyclohexylphenol;platinum is sourced from PubChem (CID 155762751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155762751 — identifiers, structure, computed properties (public domain)
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