About butane;bis(cyclopenta-1,3-diene);zirconium(4+)
butane;bis(cyclopenta-1,3-diene);zirconium(4+) (PubChem CID 14915751) has the molecular formula C18H28Zr
and a molecular weight of 335.65 g/mol. Its IUPAC name is butane;bis(cyclopenta-1,3-diene);zirconium(4+).
Molecular Properties
| Compound Name | butane;bis(cyclopenta-1,3-diene);zirconium(4+) |
|---|
| PubChem CID | 14915751 |
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| Molecular Formula | C18H28Zr |
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| Molecular Weight | 335.65 g/mol |
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| Exact Mass | 334.12 |
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| IUPAC Name | butane;bis(cyclopenta-1,3-diene);zirconium(4+) |
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| SMILES | [CH2-]CCC.[CH2-]CCC.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1 |
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| InChI | InChI=1S/2C5H5.2C4H9.Zr/c2*1-2-4-5-3-1;2*1-3-4-2;/h2*1-5H;2*1,3-4H2,2H3;/q4*-1;+4 |
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| InChIKey | RTKHCVYWTZATMZ-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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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 | 2 |
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| Heavy Atoms | 19 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 335.65 |
| LogP ≤ 5 | 6.05 |
| 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 butane;bis(cyclopenta-1,3-diene);zirconium(4+)?
The IUPAC name of butane;bis(cyclopenta-1,3-diene);zirconium(4+) (CID 14915751) is butane;bis(cyclopenta-1,3-diene);zirconium(4+).
What is the SMILES notation for butane;bis(cyclopenta-1,3-diene);zirconium(4+)?
The canonical SMILES for butane;bis(cyclopenta-1,3-diene);zirconium(4+) is [CH2-]CCC.[CH2-]CCC.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);zirconium(4+)?
The InChIKey is RTKHCVYWTZATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C4H9.Zr/c2*1-2-4-5-3-1;2*1-3-4-2;/h2*1-5H;2*1,3-4H2,2H3;/q4*-1;+4.
What are the key properties of butane;bis(cyclopenta-1,3-diene);zirconium(4+)?
butane;bis(cyclopenta-1,3-diene);zirconium(4+) has a molecular weight of 335.65 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(cyclopenta-1,3-diene);zirconium(4+) is sourced from PubChem (CID 14915751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).