About 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 87985733) has the molecular formula C16H21Cl2Zr
and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride |
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| PubChem CID | 87985733 |
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| Molecular Formula | C16H21Cl2Zr |
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| Molecular Weight | 375.47 g/mol |
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| Exact Mass | 373.01 |
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| IUPAC Name | 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride |
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| SMILES | CCCCC1=CC=CC1(C)C1=CC[C-]=C1C.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C16H21.2ClH.Zr/c1-4-5-9-14-10-7-12-16(14,3)15-11-6-8-13(15)2;;;/h7,10-12H,4-6,9H2,1-3H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | AVCCFEBOTCHQGZ-UHFFFAOYSA-L |
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| XLogP | -1.24 |
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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 | 19 |
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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 | 375.47 |
| LogP ≤ 5 | -1.24 |
| 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 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (CID 87985733) is 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is CCCCC1=CC=CC1(C)C1=CC[C-]=C1C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is AVCCFEBOTCHQGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21.2ClH.Zr/c1-4-5-9-14-10-7-12-16(14,3)15-11-6-8-13(15)2;;;/h7,10-12H,4-6,9H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 375.47 g/mol, XLogP of -1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-5-(5-methylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 87985733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).