About calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) (PubChem CID 87609760) has the molecular formula C24H40CaN2
and a molecular weight of 396.68 g/mol. Its IUPAC name is calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide).
Molecular Properties
| Compound Name | calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) |
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| PubChem CID | 87609760 |
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| Molecular Formula | C24H40CaN2 |
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| Molecular Weight | 396.68 g/mol |
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| Exact Mass | 396.28 |
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| IUPAC Name | calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) |
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| SMILES | CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Ca+2] |
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| InChI | InChI=1S/2C12H20N.Ca/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7,13H,1-6H3;/q2*-1;+2 |
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| InChIKey | JDLFFFZPCIDTLH-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 31.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 396.68 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| 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 calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The IUPAC name of calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) (CID 87609760) is calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide).
What is the SMILES notation for calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The canonical SMILES for calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Ca+2].
What is the InChIKey of calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The InChIKey is JDLFFFZPCIDTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20N.Ca/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7,13H,1-6H3;/q2*-1;+2.
What are the key properties of calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) has a molecular weight of 396.68 g/mol, XLogP of 6.44, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) is sourced from PubChem (CID 87609760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).