iron(2+);tetrakis(pyridine);diisocyanate

C22H20FeN6O2 — CID 173040902

IUPACiron(2+);tetrakis(pyridine);diisocyanate
SMILES[Fe+2].[N-]=C=O.[N-]=C=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.2CNO.Fe/c4*1-2-4-6-5-3-1;2*2-1-3;/h4*1-5H;;;/q;;;;2*-1;+2
InChIKeyIVNLQHRXSKZVND-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.11
Rot. Bonds

About iron(2+);tetrakis(pyridine);diisocyanate

iron(2+);tetrakis(pyridine);diisocyanate (PubChem CID 173040902) has the molecular formula C22H20FeN6O2 and a molecular weight of 456.29 g/mol. Its IUPAC name is iron(2+);tetrakis(pyridine);diisocyanate.

Molecular Properties

Compound Nameiron(2+);tetrakis(pyridine);diisocyanate
PubChem CID173040902
Molecular FormulaC22H20FeN6O2
Molecular Weight456.29 g/mol
Exact Mass456.10
IUPAC Nameiron(2+);tetrakis(pyridine);diisocyanate
SMILES[Fe+2].[N-]=C=O.[N-]=C=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.2CNO.Fe/c4*1-2-4-6-5-3-1;2*2-1-3;/h4*1-5H;;;/q;;;;2*-1;+2
InChIKeyIVNLQHRXSKZVND-UHFFFAOYSA-N
XLogP4.11
TPSA130.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);tetrakis(pyridine);diisocyanate?
The IUPAC name of iron(2+);tetrakis(pyridine);diisocyanate (CID 173040902) is iron(2+);tetrakis(pyridine);diisocyanate.
What is the SMILES notation for iron(2+);tetrakis(pyridine);diisocyanate?
The canonical SMILES for iron(2+);tetrakis(pyridine);diisocyanate is [Fe+2].[N-]=C=O.[N-]=C=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of iron(2+);tetrakis(pyridine);diisocyanate?
The InChIKey is IVNLQHRXSKZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H5N.2CNO.Fe/c4*1-2-4-6-5-3-1;2*2-1-3;/h4*1-5H;;;/q;;;;2*-1;+2.
What are the key properties of iron(2+);tetrakis(pyridine);diisocyanate?
iron(2+);tetrakis(pyridine);diisocyanate has a molecular weight of 456.29 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);tetrakis(pyridine);diisocyanate is sourced from PubChem (CID 173040902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).