bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)

C6H12Fe2O12P6+6 — CID 173008358

IUPACbis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)
SMILESO=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C2H4O4P2.2Fe/c3*3-7(4)1-2-8(5)6;;/h3*1-2H2;;/q;;;2*+3
InChIKeyVQTRMAVIVLOGFN-UHFFFAOYSA-N
MW573.68 g/mol
LogP-2.43
Rot. Bonds9

About bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)

bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium) (PubChem CID 173008358) has the molecular formula C6H12Fe2O12P6+6 and a molecular weight of 573.68 g/mol. Its IUPAC name is bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium).

Molecular Properties

Compound Namebis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)
PubChem CID173008358
Molecular FormulaC6H12Fe2O12P6+6
Molecular Weight573.68 g/mol
Exact Mass573.74
IUPAC Namebis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)
SMILESO=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C2H4O4P2.2Fe/c3*3-7(4)1-2-8(5)6;;/h3*1-2H2;;/q;;;2*+3
InChIKeyVQTRMAVIVLOGFN-UHFFFAOYSA-N
XLogP-2.43
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)?
The IUPAC name of bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium) (CID 173008358) is bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium).
What is the SMILES notation for bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)?
The canonical SMILES for bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium) is O=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].O=[P+]([O-])CC[P+](=O)[O-].[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)?
The InChIKey is VQTRMAVIVLOGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4O4P2.2Fe/c3*3-7(4)1-2-8(5)6;;/h3*1-2H2;;/q;;;2*+3.
What are the key properties of bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium)?
bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium) has a molecular weight of 573.68 g/mol, XLogP of -2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(oxido-oxo-(2-phosphoethyl)phosphanium) is sourced from PubChem (CID 173008358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).