About CID 6394345
CID 6394345 (PubChem CID 6394345) has the molecular formula C6H21N6NiO5Re6Se8-3
and a molecular weight of 2064.89 g/mol.
Molecular Properties
| Compound Name | CID 6394345 |
|---|
| PubChem CID | 6394345 |
|---|
| Molecular Formula | C6H21N6NiO5Re6Se8-3 |
|---|
| Molecular Weight | 2064.89 g/mol |
|---|
| Exact Mass | 2076.16 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ni].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Re].[Re].[Re].[Re].[Re].[Re].[Se-].[Se-].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH] |
|---|
| InChI | InChI=1S/6CN.Ni.5H2O.6Re.6HSe.2Se/c6*1-2;;;;;;;;;;;;;;;;;;;;/h;;;;;;;5*1H2;;;;;;;6*1H;;/q6*-1;;;;;;;;;;;;;;;;;;;2*-1/p+5 |
|---|
| InChIKey | PPORRPUBCGBWAP-UHFFFAOYSA-S |
|---|
| XLogP | -8.70 |
|---|
| TPSA | 307.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
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| Rotatable Bonds | |
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| Heavy Atoms | 32 |
|---|
| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 2064.89 |
| LogP ≤ 5 | -8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 6394345?
The IUPAC name of CID 6394345 (CID 6394345) is not available.
What is the SMILES notation for CID 6394345?
The canonical SMILES for CID 6394345 is [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ni].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Re].[Re].[Re].[Re].[Re].[Re].[Se-].[Se-].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].
What is the InChIKey of CID 6394345?
The InChIKey is PPORRPUBCGBWAP-UHFFFAOYSA-S. The full InChI is InChI=1S/6CN.Ni.5H2O.6Re.6HSe.2Se/c6*1-2;;;;;;;;;;;;;;;;;;;;/h;;;;;;;5*1H2;;;;;;;6*1H;;/q6*-1;;;;;;;;;;;;;;;;;;;2*-1/p+5.
What are the key properties of CID 6394345?
CID 6394345 has a molecular weight of 2064.89 g/mol, XLogP of -8.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6394345 is sourced from PubChem (CID 6394345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).