tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate

C28H22Fe2N4O20 — CID 139086153

IUPACtetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Fe+3].[Fe+3].[OH-].[OH-]
InChIInChI=1S/4C7H5NO4.2Fe.4H2O/c4*9-6(10)4-1-2-5(7(11)12)8-3-4;;;;;;/h4*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;;2*+3;;;;/p-6
InChIKeyALDDBTODILAAAC-UHFFFAOYSA-H
MW846.18 g/mol
LogP-5.43
Rot. Bonds8

About tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate

tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate (PubChem CID 139086153) has the molecular formula C28H22Fe2N4O20 and a molecular weight of 846.18 g/mol. Its IUPAC name is tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate.

Molecular Properties

Compound Nametetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate
PubChem CID139086153
Molecular FormulaC28H22Fe2N4O20
Molecular Weight846.18 g/mol
Exact Mass845.95
IUPAC Nametetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Fe+3].[Fe+3].[OH-].[OH-]
InChIInChI=1S/4C7H5NO4.2Fe.4H2O/c4*9-6(10)4-1-2-5(7(11)12)8-3-4;;;;;;/h4*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;;2*+3;;;;/p-6
InChIKeyALDDBTODILAAAC-UHFFFAOYSA-H
XLogP-5.43
TPSA484.28 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.18
LogP ≤ 5-5.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159992137
Nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
CID 139043794
Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
CID 139070969
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dibenzoate
CID 139079602
[mu-1,2-Bis(4-pyridyl)ethene-kappa^2^N:N']bis[aqua(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)copper(II)] dihydrate
CID 139081324
Tetrakis(picolinato-kappa^2^N,O)zirconium(IV) dihydrate
CID 139082006
bis(N,N-dimethylformamide);bis(iron(3+));oxygen(2-);tetrakis(pyridine-2-carboxylate)
CID 139120421
Bis(pyridine-2-carboxylato-5-carboxylic acid-N,O)-bis(N,N-dimethylformamide-O)-zinc(II)
CID 139146694
Bis(ethane-1,2-diamine);bis(palladium(2+));bis(pyridine-2,3-dicarboxylate);tetrahydrate
CID 139158745
ZINC;bis(5-cyanopyridine-2-carboxylate);bis(pyridine)
CID 139177646

Frequently Asked Questions

What is the IUPAC name of tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate?
The IUPAC name of tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate (CID 139086153) is tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate.
What is the SMILES notation for tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate?
The canonical SMILES for tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate is O.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Fe+3].[Fe+3].[OH-].[OH-].
What is the InChIKey of tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate?
The InChIKey is ALDDBTODILAAAC-UHFFFAOYSA-H. The full InChI is InChI=1S/4C7H5NO4.2Fe.4H2O/c4*9-6(10)4-1-2-5(7(11)12)8-3-4;;;;;;/h4*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;;2*+3;;;;/p-6.
What are the key properties of tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate?
tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate has a molecular weight of 846.18 g/mol, XLogP of -5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5-carboxypyridine-2-carboxylate);bis(iron(3+));dihydroxide;dihydrate is sourced from PubChem (CID 139086153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).