About hexabromoiron
hexabromoiron (PubChem CID 21114115) has the molecular formula Br6Fe
and a molecular weight of 535.27 g/mol. Its IUPAC name is hexabromoiron.
Molecular Properties
| Compound Name | hexabromoiron |
|---|
| PubChem CID | 21114115 |
|---|
| Molecular Formula | Br6Fe |
|---|
| Molecular Weight | 535.27 g/mol |
|---|
| Exact Mass | 529.44 |
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| IUPAC Name | hexabromoiron |
|---|
| SMILES | Br[Fe](Br)(Br)(Br)(Br)Br |
|---|
| InChI | InChI=1S/6BrH.Fe/h6*1H;/q;;;;;;+6/p-6 |
|---|
| InChIKey | DTZGXNPHKBATIS-UHFFFAOYSA-H |
|---|
| XLogP | 5.07 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 7 |
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| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.27 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of hexabromoiron?
The IUPAC name of hexabromoiron (CID 21114115) is hexabromoiron.
What is the SMILES notation for hexabromoiron?
The canonical SMILES for hexabromoiron is Br[Fe](Br)(Br)(Br)(Br)Br.
What is the InChIKey of hexabromoiron?
The InChIKey is DTZGXNPHKBATIS-UHFFFAOYSA-H. The full InChI is InChI=1S/6BrH.Fe/h6*1H;/q;;;;;;+6/p-6.
What are the key properties of hexabromoiron?
hexabromoiron has a molecular weight of 535.27 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexabromoiron is sourced from PubChem (CID 21114115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).