About bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride
bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride (PubChem CID 87652986) has the molecular formula C18H28Cl2Hf-2
and a molecular weight of 493.82 g/mol. Its IUPAC name is bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride.
Molecular Properties
| Compound Name | bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride |
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| PubChem CID | 87652986 |
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| Molecular Formula | C18H28Cl2Hf-2 |
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| Molecular Weight | 493.82 g/mol |
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| Exact Mass | 494.10 |
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| IUPAC Name | bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride |
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| SMILES | CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.Cl.Cl.[Hf] |
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| InChI | InChI=1S/2C9H13.2ClH.Hf/c2*1-3-8(2)9-6-4-5-7-9;;;/h2*4,6,8H,3,5H2,1-2H3;2*1H;/q2*-1;;; |
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| InChIKey | WOJPDFCYAASGRX-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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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 | 21 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 493.82 |
| LogP ≤ 5 | 6.29 |
| 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(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride?
The IUPAC name of bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride (CID 87652986) is bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride.
What is the SMILES notation for bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride?
The canonical SMILES for bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride is CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.Cl.Cl.[Hf].
What is the InChIKey of bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride?
The InChIKey is WOJPDFCYAASGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2ClH.Hf/c2*1-3-8(2)9-6-4-5-7-9;;;/h2*4,6,8H,3,5H2,1-2H3;2*1H;/q2*-1;;;.
What are the key properties of bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride?
bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride has a molecular weight of 493.82 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride is sourced from PubChem (CID 87652986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).