About trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride
trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride (PubChem CID 87935864) has the molecular formula C30H31Cl2O2SiZr
and a molecular weight of 613.79 g/mol. Its IUPAC name is trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride |
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| PubChem CID | 87935864 |
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| Molecular Formula | C30H31Cl2O2SiZr |
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| Molecular Weight | 613.79 g/mol |
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| Exact Mass | 611.05 |
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| IUPAC Name | trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride |
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| SMILES | CC(C)=c1ccc2c(c1C1C(OCCO[Si](C)(C)C)=Cc3ccccc31)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C30H31O2Si.2ClH.Zr/c1-20(2)23-14-15-26-24-12-8-6-10-21(24)18-27(26)29(23)30-25-13-9-7-11-22(25)19-28(30)31-16-17-32-33(3,4)5;;;/h6-15,19,30H,16-17H2,1-5H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | CQAZYDYPDPOUGX-UHFFFAOYSA-L |
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| XLogP | -0.46 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.79 |
| LogP ≤ 5 | -0.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride?
The IUPAC name of trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride (CID 87935864) is trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride.
What is the SMILES notation for trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride?
The canonical SMILES for trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1C(OCCO[Si](C)(C)C)=Cc3ccccc31)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride?
The InChIKey is CQAZYDYPDPOUGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H31O2Si.2ClH.Zr/c1-20(2)23-14-15-26-24-12-8-6-10-21(24)18-27(26)29(23)30-25-13-9-7-11-22(25)19-28(30)31-16-17-32-33(3,4)5;;;/h6-15,19,30H,16-17H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride?
trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride has a molecular weight of 613.79 g/mol, XLogP of -0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[1-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).