bis(iron(3+));tris(pyridine-2,6-dicarboxylate)

C21H9Fe2N3O12 — CID 19108177

IUPACbis(iron(3+));tris(pyridine-2,6-dicarboxylate)
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3]
InChIInChI=1S/3C7H5NO4.2Fe/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyLJHWVSNEPJHNOH-UHFFFAOYSA-H
MW607.00 g/mol
LogP-6.58
Rot. Bonds6

About bis(iron(3+));tris(pyridine-2,6-dicarboxylate)

bis(iron(3+));tris(pyridine-2,6-dicarboxylate) (PubChem CID 19108177) has the molecular formula C21H9Fe2N3O12 and a molecular weight of 607.00 g/mol. Its IUPAC name is bis(iron(3+));tris(pyridine-2,6-dicarboxylate).

Molecular Properties

Compound Namebis(iron(3+));tris(pyridine-2,6-dicarboxylate)
PubChem CID19108177
Molecular FormulaC21H9Fe2N3O12
Molecular Weight607.00 g/mol
Exact Mass606.89
IUPAC Namebis(iron(3+));tris(pyridine-2,6-dicarboxylate)
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3]
InChIInChI=1S/3C7H5NO4.2Fe/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyLJHWVSNEPJHNOH-UHFFFAOYSA-H
XLogP-6.58
TPSA279.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 5-6.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 bis(iron(3+));tris(pyridine-2,6-dicarboxylate)?
The IUPAC name of bis(iron(3+));tris(pyridine-2,6-dicarboxylate) (CID 19108177) is bis(iron(3+));tris(pyridine-2,6-dicarboxylate).
What is the SMILES notation for bis(iron(3+));tris(pyridine-2,6-dicarboxylate)?
The canonical SMILES for bis(iron(3+));tris(pyridine-2,6-dicarboxylate) is O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));tris(pyridine-2,6-dicarboxylate)?
The InChIKey is LJHWVSNEPJHNOH-UHFFFAOYSA-H. The full InChI is InChI=1S/3C7H5NO4.2Fe/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6.
What are the key properties of bis(iron(3+));tris(pyridine-2,6-dicarboxylate)?
bis(iron(3+));tris(pyridine-2,6-dicarboxylate) has a molecular weight of 607.00 g/mol, XLogP of -6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(pyridine-2,6-dicarboxylate) is sourced from PubChem (CID 19108177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).