About 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87718307) has the molecular formula C25H34Cl2Zr-2
and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride |
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| PubChem CID | 87718307 |
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| Molecular Formula | C25H34Cl2Zr-2 |
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| Molecular Weight | 496.68 g/mol |
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| Exact Mass | 494.11 |
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| IUPAC Name | 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride |
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| SMILES | CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1c[cH-]c2ccccc12.CC(C)=[Zr+2].[Cl-].[Cl-] |
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| InChI | InChI=1S/C13H15.C9H13.C3H6.2ClH.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-9H,1-3H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | BCMSITUOKAIOGN-UHFFFAOYSA-L |
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| XLogP | 1.33 |
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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 | |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.68 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87718307) is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1c[cH-]c2ccccc12.CC(C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is BCMSITUOKAIOGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C9H13.C3H6.2ClH.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-9H,1-3H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 496.68 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87718307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).