About 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride (PubChem CID 170854442) has the molecular formula C22H28Cl2Zr
and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride |
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| PubChem CID | 170854442 |
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| Molecular Formula | C22H28Cl2Zr |
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| Molecular Weight | 454.60 g/mol |
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| Exact Mass | 452.06 |
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| IUPAC Name | 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride |
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| SMILES | CC1=C=C[C-]2C=CCC=C12.C[C-](C)C1C=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+4] |
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| InChI | InChI=1S/C12H19.C10H9.2ClH.Zr/c1-9(2)10-6-7-11(8-10)12(3,4)5;1-8-6-7-9-4-2-3-5-10(8)9;;;/h6-8,10H,1-5H3;2,4-5,7H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | VHNSCDHLWKLQKV-UHFFFAOYSA-L |
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| XLogP | 0.33 |
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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 | 1 |
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| Heavy Atoms | 25 |
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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 | 454.60 |
| LogP ≤ 5 | 0.33 |
| 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-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride?
The IUPAC name of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride (CID 170854442) is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride is CC1=C=C[C-]2C=CCC=C12.C[C-](C)C1C=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride?
The InChIKey is VHNSCDHLWKLQKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H19.C10H9.2ClH.Zr/c1-9(2)10-6-7-11(8-10)12(3,4)5;1-8-6-7-9-4-2-3-5-10(8)9;;;/h6-8,10H,1-5H3;2,4-5,7H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride?
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride has a molecular weight of 454.60 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride is sourced from PubChem (CID 170854442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).