bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)

C40H36Fe2N8O5 — CID 139172600

IUPACbis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)
SMILESCn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.[Fe+3].[Fe+3].[O-2]
InChIInChI=1S/4C10H10N2O.2Fe.O/c4*1-12-7-6-9(11-12)8-4-2-3-5-10(8)13;;;/h4*2-7,13H,1H3;;;/q;;;;2*+3;-2/p-4
InChIKeyVPKLRTKCYYNLRG-UHFFFAOYSA-J
MW820.47 g/mol
LogP4.52
Rot. Bonds4

About bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)

bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-) (PubChem CID 139172600) has the molecular formula C40H36Fe2N8O5 and a molecular weight of 820.47 g/mol. Its IUPAC name is bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-).

Molecular Properties

Compound Namebis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)
PubChem CID139172600
Molecular FormulaC40H36Fe2N8O5
Molecular Weight820.47 g/mol
Exact Mass820.15
IUPAC Namebis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)
SMILESCn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.[Fe+3].[Fe+3].[O-2]
InChIInChI=1S/4C10H10N2O.2Fe.O/c4*1-12-7-6-9(11-12)8-4-2-3-5-10(8)13;;;/h4*2-7,13H,1H3;;;/q;;;;2*+3;-2/p-4
InChIKeyVPKLRTKCYYNLRG-UHFFFAOYSA-J
XLogP4.52
TPSA192.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)?
The IUPAC name of bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-) (CID 139172600) is bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-).
What is the SMILES notation for bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)?
The canonical SMILES for bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-) is Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.Cn1ccc(-c2ccccc2[O-])n1.[Fe+3].[Fe+3].[O-2].
What is the InChIKey of bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)?
The InChIKey is VPKLRTKCYYNLRG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H10N2O.2Fe.O/c4*1-12-7-6-9(11-12)8-4-2-3-5-10(8)13;;;/h4*2-7,13H,1H3;;;/q;;;;2*+3;-2/p-4.
What are the key properties of bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-)?
bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-) has a molecular weight of 820.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tetrakis(2-(1-methylpyrazol-3-yl)phenolate);oxygen(2-) is sourced from PubChem (CID 139172600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).