iron(2+);bis(naphthalene-2-carboxylate)

C22H14FeO4 — CID 14048875

IUPACiron(2+);bis(naphthalene-2-carboxylate)
SMILESO=C([O-])c1ccc2ccccc2c1.O=C([O-])c1ccc2ccccc2c1.[Fe+2]
InChIInChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChIKeyPBDSMEGLJGEMDK-UHFFFAOYSA-L
MW398.20 g/mol
LogP2.40
Rot. Bonds2

About iron(2+);bis(naphthalene-2-carboxylate)

iron(2+);bis(naphthalene-2-carboxylate) (PubChem CID 14048875) has the molecular formula C22H14FeO4 and a molecular weight of 398.20 g/mol. Its IUPAC name is iron(2+);bis(naphthalene-2-carboxylate).

Molecular Properties

Compound Nameiron(2+);bis(naphthalene-2-carboxylate)
PubChem CID14048875
Molecular FormulaC22H14FeO4
Molecular Weight398.20 g/mol
Exact Mass398.02
IUPAC Nameiron(2+);bis(naphthalene-2-carboxylate)
SMILESO=C([O-])c1ccc2ccccc2c1.O=C([O-])c1ccc2ccccc2c1.[Fe+2]
InChIInChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChIKeyPBDSMEGLJGEMDK-UHFFFAOYSA-L
XLogP2.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 iron(2+);bis(naphthalene-2-carboxylate)?
The IUPAC name of iron(2+);bis(naphthalene-2-carboxylate) (CID 14048875) is iron(2+);bis(naphthalene-2-carboxylate).
What is the SMILES notation for iron(2+);bis(naphthalene-2-carboxylate)?
The canonical SMILES for iron(2+);bis(naphthalene-2-carboxylate) is O=C([O-])c1ccc2ccccc2c1.O=C([O-])c1ccc2ccccc2c1.[Fe+2].
What is the InChIKey of iron(2+);bis(naphthalene-2-carboxylate)?
The InChIKey is PBDSMEGLJGEMDK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2.
What are the key properties of iron(2+);bis(naphthalene-2-carboxylate)?
iron(2+);bis(naphthalene-2-carboxylate) has a molecular weight of 398.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(naphthalene-2-carboxylate) is sourced from PubChem (CID 14048875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).