iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate

C24H23FeN4O12 — CID 139078713

IUPACiron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO4.Fe.4H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3
InChIKeyGUYPKLRYMKFINE-UHFFFAOYSA-K
MW615.31 g/mol
LogP-6.12
Rot. Bonds5

About iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate

iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate (PubChem CID 139078713) has the molecular formula C24H23FeN4O12 and a molecular weight of 615.31 g/mol. Its IUPAC name is iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate.

Molecular Properties

Compound Nameiron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate
PubChem CID139078713
Molecular FormulaC24H23FeN4O12
Molecular Weight615.31 g/mol
Exact Mass615.07
IUPAC Nameiron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO4.Fe.4H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3
InChIKeyGUYPKLRYMKFINE-UHFFFAOYSA-K
XLogP-6.12
TPSA339.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.31
LogP ≤ 5-6.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539
Ru(II)(bda)(pic)2NH3
CID 138455540
[Ru(III)(bda)(pic)2NH3][PF6]
CID 138455541
Tris(5-butylpyridine-2-carboxylate);iron(3+)
CID 139058692
2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-kappa^2^O^2^,O^6^)iron(III) trihydrate
CID 139068726
Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
CID 139070232
Piperazinediium bis(pyridine-2,6-dicarboxylato)nickelate(II) tetrahydrate
CID 139072196
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate?
The IUPAC name of iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate (CID 139078713) is iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate.
What is the SMILES notation for iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate?
The canonical SMILES for iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate is O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1cc(-c2cc[nH+]cc2)ccn1.
What is the InChIKey of iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate?
The InChIKey is GUYPKLRYMKFINE-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H8N2.2C7H5NO4.Fe.4H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3.
What are the key properties of iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate?
iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate has a molecular weight of 615.31 g/mol, XLogP of -6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridine;tetrahydrate is sourced from PubChem (CID 139078713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).