About (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87464901) has the molecular formula C26H32Cl2SiZr-2
and a molecular weight of 534.76 g/mol. Its IUPAC name is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride |
|---|
| PubChem CID | 87464901 |
|---|
| Molecular Formula | C26H32Cl2SiZr-2 |
|---|
| Molecular Weight | 534.76 g/mol |
|---|
| Exact Mass | 532.07 |
|---|
| IUPAC Name | (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride |
|---|
| SMILES | CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12 |
|---|
| InChI | InChI=1S/C13H9.C10H17Si.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
|---|
| InChIKey | NFKSRTXDEUZHMQ-UHFFFAOYSA-L |
|---|
| XLogP | 1.65 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.76 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride 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 (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87464901) is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is NFKSRTXDEUZHMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H17Si.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 534.76 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).