About 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87466052) has the molecular formula C27H32Cl2Zr-2
and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride |
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| PubChem CID | 87466052 |
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| Molecular Formula | C27H32Cl2Zr-2 |
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| Molecular Weight | 518.68 g/mol |
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| Exact Mass | 516.09 |
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| IUPAC Name | 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride |
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| SMILES | CC(C)=[Zr+2].CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.C11H17.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | FLUILTWSIJNQPG-UHFFFAOYSA-L |
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| XLogP | 1.82 |
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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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.68 |
| LogP ≤ 5 | 1.82 |
| 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-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87466052) is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is FLUILTWSIJNQPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H17.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 518.68 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87466052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).