About tris(1-butylcyclopenta-1,3-diene);erbium(3+)
tris(1-butylcyclopenta-1,3-diene);erbium(3+) (PubChem CID 71310207) has the molecular formula C27H39Er
and a molecular weight of 530.87 g/mol. Its IUPAC name is tris(1-butylcyclopenta-1,3-diene);erbium(3+).
Molecular Properties
| Compound Name | tris(1-butylcyclopenta-1,3-diene);erbium(3+) |
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| PubChem CID | 71310207 |
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| Molecular Formula | C27H39Er |
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| Molecular Weight | 530.87 g/mol |
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| Exact Mass | 529.24 |
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| IUPAC Name | tris(1-butylcyclopenta-1,3-diene);erbium(3+) |
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| SMILES | CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Er+3] |
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| InChI | InChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3 |
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| InChIKey | XGKDHKBXKYVMJT-UHFFFAOYSA-N |
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| XLogP | 8.24 |
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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 | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.87 |
| LogP ≤ 5 | 8.24 |
| 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 tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The IUPAC name of tris(1-butylcyclopenta-1,3-diene);erbium(3+) (CID 71310207) is tris(1-butylcyclopenta-1,3-diene);erbium(3+).
What is the SMILES notation for tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The canonical SMILES for tris(1-butylcyclopenta-1,3-diene);erbium(3+) is CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Er+3].
What is the InChIKey of tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The InChIKey is XGKDHKBXKYVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3.
What are the key properties of tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
tris(1-butylcyclopenta-1,3-diene);erbium(3+) has a molecular weight of 530.87 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butylcyclopenta-1,3-diene);erbium(3+) is sourced from PubChem (CID 71310207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).