About bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride
bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride (PubChem CID 87162514) has the molecular formula C22H18Cl2Hf
and a molecular weight of 531.78 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride.
Molecular Properties
| Compound Name | bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride |
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| PubChem CID | 87162514 |
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| Molecular Formula | C22H18Cl2Hf |
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| Molecular Weight | 531.78 g/mol |
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| Exact Mass | 532.03 |
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| IUPAC Name | bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride |
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| SMILES | [C-]1=C(c2ccccc2)C=CC1.[C-]1=C(c2ccccc2)C=CC1.[Cl-].[Cl-].[Hf+4] |
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| InChI | InChI=1S/2C11H9.2ClH.Hf/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;;;/h2*1-4,6-8H,5H2;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | ZCJGUSITQFTBDZ-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 | 2 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 531.78 |
| 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 bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride?
The IUPAC name of bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride (CID 87162514) is bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride?
The canonical SMILES for bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride is [C-]1=C(c2ccccc2)C=CC1.[C-]1=C(c2ccccc2)C=CC1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride?
The InChIKey is ZCJGUSITQFTBDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H9.2ClH.Hf/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;;;/h2*1-4,6-8H,5H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride?
bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride has a molecular weight of 531.78 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride is sourced from PubChem (CID 87162514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).