heptasodium;tetrakis(iron(3+));phosphonato phosphate

Fe4Na7O35P10- — CID 56846460

IUPACheptasodium;tetrakis(iron(3+));phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4Fe.7Na.5H4O7P2/c;;;;;;;;;;;5*1-8(2,3)7-9(4,5)6/h;;;;;;;;;;;5*(H2,1,2,3)(H2,4,5,6)/q4*+3;7*+1;;;;;/p-20
InChIKeyNATYOOVQIOIMKI-UHFFFAOYSA-A
MW1254.02 g/mol
LogP-37.68
Rot. Bonds10

About heptasodium;tetrakis(iron(3+));phosphonato phosphate

heptasodium;tetrakis(iron(3+));phosphonato phosphate (PubChem CID 56846460) has the molecular formula Fe4Na7O35P10- and a molecular weight of 1254.02 g/mol. Its IUPAC name is heptasodium;tetrakis(iron(3+));phosphonato phosphate.

Molecular Properties

Compound Nameheptasodium;tetrakis(iron(3+));phosphonato phosphate
PubChem CID56846460
Molecular FormulaFe4Na7O35P10-
Molecular Weight1254.02 g/mol
Exact Mass1254.23
IUPAC Nameheptasodium;tetrakis(iron(3+));phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4Fe.7Na.5H4O7P2/c;;;;;;;;;;;5*1-8(2,3)7-9(4,5)6/h;;;;;;;;;;;5*(H2,1,2,3)(H2,4,5,6)/q4*+3;7*+1;;;;;/p-20
InChIKeyNATYOOVQIOIMKI-UHFFFAOYSA-A
XLogP-37.68
TPSA678.05 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.02
LogP ≤ 5-37.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Related Compounds

phosphonato phosphate
CID 644102
iron(2+);iron(3+);phosphonato phosphate;chloride
CID 173045610
copper;disodium;phosphonato phosphate
CID 173106560
tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;decahydrate
CID 22385493
phosphonato phosphate;bis(titanium(4+))
CID 158284224
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
mercury;phosphonato phosphate
CID 157352193
sodium;chromium(3+);phosphonato phosphate
CID 159071425
pentasodium;phosphonato phosphate;fluoride
CID 23202687
phosphonato phosphate;tetrakis(thallium(1+))
CID 22764813

Frequently Asked Questions

What is the IUPAC name of heptasodium;tetrakis(iron(3+));phosphonato phosphate?
The IUPAC name of heptasodium;tetrakis(iron(3+));phosphonato phosphate (CID 56846460) is heptasodium;tetrakis(iron(3+));phosphonato phosphate.
What is the SMILES notation for heptasodium;tetrakis(iron(3+));phosphonato phosphate?
The canonical SMILES for heptasodium;tetrakis(iron(3+));phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;tetrakis(iron(3+));phosphonato phosphate?
The InChIKey is NATYOOVQIOIMKI-UHFFFAOYSA-A. The full InChI is InChI=1S/4Fe.7Na.5H4O7P2/c;;;;;;;;;;;5*1-8(2,3)7-9(4,5)6/h;;;;;;;;;;;5*(H2,1,2,3)(H2,4,5,6)/q4*+3;7*+1;;;;;/p-20.
What are the key properties of heptasodium;tetrakis(iron(3+));phosphonato phosphate?
heptasodium;tetrakis(iron(3+));phosphonato phosphate has a molecular weight of 1254.02 g/mol, XLogP of -37.68, 10 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;tetrakis(iron(3+));phosphonato phosphate is sourced from PubChem (CID 56846460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).