About 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride (PubChem CID 87828771) has the molecular formula C27H39Cl2PZr
and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride |
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| PubChem CID | 87828771 |
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| Molecular Formula | C27H39Cl2PZr |
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| Molecular Weight | 556.71 g/mol |
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| Exact Mass | 554.12 |
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| IUPAC Name | 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride |
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| SMILES | CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Zr+4] |
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| InChI | InChI=1S/C17H24P.C10H15.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-4-7-10-8-5-6-9(10)2;;;/h7-12H,1-6H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | FTJPAXKVCGTAEH-UHFFFAOYSA-L |
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| XLogP | 2.52 |
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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 | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.71 |
| LogP ≤ 5 | 2.52 |
| 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': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride (CID 87828771) is 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The InChIKey is FTJPAXKVCGTAEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C10H15.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-4-7-10-8-5-6-9(10)2;;;/h7-12H,1-6H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride has a molecular weight of 556.71 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 87828771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).