About [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride
[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936259) has the molecular formula C24H25Cl2O2SiZr
and a molecular weight of 535.68 g/mol. Its IUPAC name is [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
|---|
| PubChem CID | 87936259 |
|---|
| Molecular Formula | C24H25Cl2O2SiZr |
|---|
| Molecular Weight | 535.68 g/mol |
|---|
| Exact Mass | 533.00 |
|---|
| IUPAC Name | [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
|---|
| SMILES | CC=c1ccc2c(c1C1=CC(OCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
|---|
| InChI | InChI=1S/C24H25O2Si.2ClH.Zr/c1-5-17-11-13-22-21-9-7-6-8-18(21)15-23(22)24(17)19-10-12-20(14-19)25-16-26-27(2,3)4;;;/h5-9,11-14H,10,16H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
|---|
| InChIKey | DAXXTNYHNVWCPE-UHFFFAOYSA-L |
|---|
| XLogP | -1.70 |
|---|
| TPSA | 18.46 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 535.68 |
| LogP ≤ 5 | -1.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);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 [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936259) is [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=CC(OCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is DAXXTNYHNVWCPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25O2Si.2ClH.Zr/c1-5-17-11-13-22-21-9-7-6-8-18(21)15-23(22)24(17)19-10-12-20(14-19)25-16-26-27(2,3)4;;;/h5-9,11-14H,10,16H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 535.68 g/mol, XLogP of -1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).