About calcium bis(2,5-ditert-butylpyrrol-5-ide)
calcium bis(2,5-ditert-butylpyrrol-5-ide) (PubChem CID 87609759) has the molecular formula C24H40CaN2
and a molecular weight of 396.68 g/mol. Its IUPAC name is calcium bis(2,5-ditert-butylpyrrol-5-ide).
Molecular Properties
| Compound Name | calcium bis(2,5-ditert-butylpyrrol-5-ide) |
|---|
| PubChem CID | 87609759 |
|---|
| Molecular Formula | C24H40CaN2 |
|---|
| Molecular Weight | 396.68 g/mol |
|---|
| Exact Mass | 396.28 |
|---|
| IUPAC Name | calcium bis(2,5-ditert-butylpyrrol-5-ide) |
|---|
| SMILES | CC(C)(C)c1cc[c-](C(C)(C)C)n1.CC(C)(C)c1cc[c-](C(C)(C)C)n1.[Ca+2] |
|---|
| InChI | InChI=1S/2C12H20N.Ca/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7-8H,1-6H3;/q2*-1;+2 |
|---|
| InChIKey | KYCGRFZPBPGHBK-UHFFFAOYSA-N |
|---|
| XLogP | 6.41 |
|---|
| TPSA | 25.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 396.68 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze calcium bis(2,5-ditert-butylpyrrol-5-ide) with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of calcium bis(2,5-ditert-butylpyrrol-5-ide)?
The IUPAC name of calcium bis(2,5-ditert-butylpyrrol-5-ide) (CID 87609759) is calcium bis(2,5-ditert-butylpyrrol-5-ide).
What is the SMILES notation for calcium bis(2,5-ditert-butylpyrrol-5-ide)?
The canonical SMILES for calcium bis(2,5-ditert-butylpyrrol-5-ide) is CC(C)(C)c1cc[c-](C(C)(C)C)n1.CC(C)(C)c1cc[c-](C(C)(C)C)n1.[Ca+2].
What is the InChIKey of calcium bis(2,5-ditert-butylpyrrol-5-ide)?
The InChIKey is KYCGRFZPBPGHBK-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*7-8H,1-6H3;/q2*-1;+2.
What are the key properties of calcium bis(2,5-ditert-butylpyrrol-5-ide)?
calcium bis(2,5-ditert-butylpyrrol-5-ide) has a molecular weight of 396.68 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,5-ditert-butylpyrrol-5-ide) is sourced from PubChem (CID 87609759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).