About 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride
3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87935947) has the molecular formula C22H27Cl2OSiZr
and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride |
|---|
| PubChem CID | 87935947 |
|---|
| Molecular Formula | C22H27Cl2OSiZr |
|---|
| Molecular Weight | 497.67 g/mol |
|---|
| Exact Mass | 495.03 |
|---|
| IUPAC Name | 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride |
|---|
| SMILES | CC=C1C(C2=C(CCCO[Si](C)(C)C)C=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3] |
|---|
| InChI | InChI=1S/C22H27OSi.2ClH.Zr/c1-5-19-21-13-7-6-10-18(21)16-22(19)20-14-8-11-17(20)12-9-15-23-24(2,3)4;;;/h5-8,10-11,13H,9,12,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
|---|
| InChIKey | XEBYNWXFYLFIIP-UHFFFAOYSA-L |
|---|
| XLogP | 0.07 |
|---|
| TPSA | 9.23 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 497.67 |
| LogP ≤ 5 | 0.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-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 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride (CID 87935947) is 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride is CC=C1C(C2=C(CCCO[Si](C)(C)C)C=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is XEBYNWXFYLFIIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H27OSi.2ClH.Zr/c1-5-19-21-13-7-6-10-18(21)16-22(19)20-14-8-11-17(20)12-9-15-23-24(2,3)4;;;/h5-8,10-11,13H,9,12,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride?
3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 497.67 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87935947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).