About tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride
tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride (PubChem CID 22602495) has the molecular formula C68H96Cl2Si2Zr2-2
and a molecular weight of 1223.04 g/mol. Its IUPAC name is tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride.
Molecular Properties
| Compound Name | tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride |
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| PubChem CID | 22602495 |
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| Molecular Formula | C68H96Cl2Si2Zr2-2 |
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| Molecular Weight | 1223.04 g/mol |
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| Exact Mass | 1218.45 |
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| IUPAC Name | tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride |
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| SMILES | CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.C[Si](C)=[Zr+2].C[Si](C)=[Zr+2].[Cl-].[Cl-] |
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| InChI | InChI=1S/4C16H21.2C2H6Si.2ClH.2Zr/c4*1-6-10(2)14-8-7-11(3)15-9-12(4)13(5)16(14)15;2*1-3-2;;;;/h4*7-10H,6H2,1-5H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2 |
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| InChIKey | AANRFMVJVMQOQV-UHFFFAOYSA-L |
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| XLogP | 15.57 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1223.04 |
| LogP ≤ 5 | 15.57 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride?
The IUPAC name of tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride (CID 22602495) is tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride.
What is the SMILES notation for tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride?
The canonical SMILES for tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride is CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.CCC(C)c1ccc(C)c2[cH-]c(C)c(C)c12.C[Si](C)=[Zr+2].C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride?
The InChIKey is AANRFMVJVMQOQV-UHFFFAOYSA-L. The full InChI is InChI=1S/4C16H21.2C2H6Si.2ClH.2Zr/c4*1-6-10(2)14-8-7-11(3)15-9-12(4)13(5)16(14)15;2*1-3-2;;;;/h4*7-10H,6H2,1-5H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride?
tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride has a molecular weight of 1223.04 g/mol, XLogP of 15.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-butan-2-yl-2,3,7-trimethyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride is sourced from PubChem (CID 22602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).