About 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+)
2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) (PubChem CID 153483652) has the molecular formula C29H34N4PtS2
and a molecular weight of 697.83 g/mol. Its IUPAC name is 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+).
Molecular Properties
| Compound Name | 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) |
|---|
| PubChem CID | 153483652 |
|---|
| Molecular Formula | C29H34N4PtS2 |
|---|
| Molecular Weight | 697.83 g/mol |
|---|
| Exact Mass | 697.19 |
|---|
| IUPAC Name | 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) |
|---|
| SMILES | CCC(C)c1cc(C(C)(C)c2cc(C(C)CC)n(-c3ccccc3[S-])n2)nn1-c1ccccc1[S-].[Pt+2] |
|---|
| InChI | InChI=1S/C29H36N4S2.Pt/c1-7-19(3)23-17-27(30-32(23)21-13-9-11-15-25(21)34)29(5,6)28-18-24(20(4)8-2)33(31-28)22-14-10-12-16-26(22)35;/h9-20,34-35H,7-8H2,1-6H3;/q;+2/p-2 |
|---|
| InChIKey | IAFXDMNTUZDRND-UHFFFAOYSA-L |
|---|
| XLogP | 7.22 |
|---|
| TPSA | 35.64 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 697.83 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+)?
The IUPAC name of 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) (CID 153483652) is 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+).
What is the SMILES notation for 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+)?
The canonical SMILES for 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) is CCC(C)c1cc(C(C)(C)c2cc(C(C)CC)n(-c3ccccc3[S-])n2)nn1-c1ccccc1[S-].[Pt+2].
What is the InChIKey of 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+)?
The InChIKey is IAFXDMNTUZDRND-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N4S2.Pt/c1-7-19(3)23-17-27(30-32(23)21-13-9-11-15-25(21)34)29(5,6)28-18-24(20(4)8-2)33(31-28)22-14-10-12-16-26(22)35;/h9-20,34-35H,7-8H2,1-6H3;/q;+2/p-2.
What are the key properties of 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+)?
2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) has a molecular weight of 697.83 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butan-2-yl-3-[2-[5-butan-2-yl-1-(2-sulfidophenyl)pyrazol-3-yl]propan-2-yl]pyrazol-1-yl]benzenethiolate;platinum(2+) is sourced from PubChem (CID 153483652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).