bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)

C36H18Fe2O12 — CID 67068173

IUPACbis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
SMILESO=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C12H8O4.2Fe/c3*13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;;/h3*1-6H,(H,13,14)(H,15,16);;/q;;;2*+3/p-6
InChIKeyRDDOWDFCPRGEQQ-UHFFFAOYSA-H
MW754.22 g/mol
LogP-1.30
Rot. Bonds6

About bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)

bis(iron(3+));tris(naphthalene-1,2-dicarboxylate) (PubChem CID 67068173) has the molecular formula C36H18Fe2O12 and a molecular weight of 754.22 g/mol. Its IUPAC name is bis(iron(3+));tris(naphthalene-1,2-dicarboxylate).

Molecular Properties

Compound Namebis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
PubChem CID67068173
Molecular FormulaC36H18Fe2O12
Molecular Weight754.22 g/mol
Exact Mass753.95
IUPAC Namebis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
SMILESO=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C12H8O4.2Fe/c3*13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;;/h3*1-6H,(H,13,14)(H,15,16);;/q;;;2*+3/p-6
InChIKeyRDDOWDFCPRGEQQ-UHFFFAOYSA-H
XLogP-1.30
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.22
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
CID 174988448
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
dipotassium;naphthalene-1,4-dicarboxylate
CID 101297429
disodium bis(2-sulfonaphthalene-1-carboxylate)
CID 162184312
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(diethylazanium)
CID 139198087
bis(prop-2-enyl) naphthalene-1,2-dicarboxylate
CID 19710369
sodium 2-prop-2-enylnaphthalene-1-carboxylate
CID 67763509
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)?
The IUPAC name of bis(iron(3+));tris(naphthalene-1,2-dicarboxylate) (CID 67068173) is bis(iron(3+));tris(naphthalene-1,2-dicarboxylate).
What is the SMILES notation for bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)?
The canonical SMILES for bis(iron(3+));tris(naphthalene-1,2-dicarboxylate) is O=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].O=C([O-])c1ccc2ccccc2c1C(=O)[O-].[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)?
The InChIKey is RDDOWDFCPRGEQQ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C12H8O4.2Fe/c3*13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;;/h3*1-6H,(H,13,14)(H,15,16);;/q;;;2*+3/p-6.
What are the key properties of bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)?
bis(iron(3+));tris(naphthalene-1,2-dicarboxylate) has a molecular weight of 754.22 g/mol, XLogP of -1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(naphthalene-1,2-dicarboxylate) is sourced from PubChem (CID 67068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).