iron(3+);tris(6-methylpyridine-2-carboxylate)

C21H18FeN3O6 — CID 139199083

IUPACiron(3+);tris(6-methylpyridine-2-carboxylate)
SMILESCc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/3C7H7NO2.Fe/c3*1-5-3-2-4-6(8-5)7(9)10;/h3*2-4H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyZXVWJPNQELGQJP-UHFFFAOYSA-K
MW464.24 g/mol
LogP-0.74
Rot. Bonds3

About iron(3+);tris(6-methylpyridine-2-carboxylate)

iron(3+);tris(6-methylpyridine-2-carboxylate) (PubChem CID 139199083) has the molecular formula C21H18FeN3O6 and a molecular weight of 464.24 g/mol. Its IUPAC name is iron(3+);tris(6-methylpyridine-2-carboxylate).

Molecular Properties

Compound Nameiron(3+);tris(6-methylpyridine-2-carboxylate)
PubChem CID139199083
Molecular FormulaC21H18FeN3O6
Molecular Weight464.24 g/mol
Exact Mass464.05
IUPAC Nameiron(3+);tris(6-methylpyridine-2-carboxylate)
SMILESCc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/3C7H7NO2.Fe/c3*1-5-3-2-4-6(8-5)7(9)10;/h3*2-4H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyZXVWJPNQELGQJP-UHFFFAOYSA-K
XLogP-0.74
TPSA159.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Chromium tripicolinate
CID 56840998
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
tris(pyridine-2-carboxylato-kappa(2)N,O)chromium
CID 24883444
Europium(3+);tris(pyridine-2,6-dicarboxylate)
CID 15787725
6-[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
CID 91163878
Copper;pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;hydrate
CID 139057597
ZINC;bis(6-carboxypyridine-2-carboxylate);trihydrate
CID 139057598
Tris(5-butylpyridine-2-carboxylate);iron(3+)
CID 139058692
bis(dimethyl 2,2'-bipyridine-6,6'-dicarboxylato-kappa^2^N,N')copper(I) tetrafluoroborate
CID 139060137
bis (2,6-pyridinedicarboxylato)nickelate(II) trihydrate
CID 139064123
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
CID 139064669

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(6-methylpyridine-2-carboxylate)?
The IUPAC name of iron(3+);tris(6-methylpyridine-2-carboxylate) (CID 139199083) is iron(3+);tris(6-methylpyridine-2-carboxylate).
What is the SMILES notation for iron(3+);tris(6-methylpyridine-2-carboxylate)?
The canonical SMILES for iron(3+);tris(6-methylpyridine-2-carboxylate) is Cc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.Cc1cccc(C(=O)[O-])n1.[Fe+3].
What is the InChIKey of iron(3+);tris(6-methylpyridine-2-carboxylate)?
The InChIKey is ZXVWJPNQELGQJP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H7NO2.Fe/c3*1-5-3-2-4-6(8-5)7(9)10;/h3*2-4H,1H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of iron(3+);tris(6-methylpyridine-2-carboxylate)?
iron(3+);tris(6-methylpyridine-2-carboxylate) has a molecular weight of 464.24 g/mol, XLogP of -0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(6-methylpyridine-2-carboxylate) is sourced from PubChem (CID 139199083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).