dicalcium;iron(2+);hexacyanide;hydrate

C6H2Ca2FeN6O — CID 171034990

IUPACdicalcium;iron(2+);hexacyanide;hydrate
SMILESO.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ca+2].[Ca+2].[Fe+2]
InChIInChI=1S/6CN.2Ca.Fe.H2O/c6*1-2;;;;/h;;;;;;;;;1H2/q6*-1;3*+2;
InChIKeyVTMMXMRKOARNMX-UHFFFAOYSA-N
MW310.12 g/mol
LogP-1.01
Rot. Bonds

About dicalcium;iron(2+);hexacyanide;hydrate

dicalcium;iron(2+);hexacyanide;hydrate (PubChem CID 171034990) has the molecular formula C6H2Ca2FeN6O and a molecular weight of 310.12 g/mol. Its IUPAC name is dicalcium;iron(2+);hexacyanide;hydrate.

Molecular Properties

Compound Namedicalcium;iron(2+);hexacyanide;hydrate
PubChem CID171034990
Molecular FormulaC6H2Ca2FeN6O
Molecular Weight310.12 g/mol
Exact Mass309.89
IUPAC Namedicalcium;iron(2+);hexacyanide;hydrate
SMILESO.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ca+2].[Ca+2].[Fe+2]
InChIInChI=1S/6CN.2Ca.Fe.H2O/c6*1-2;;;;/h;;;;;;;;;1H2/q6*-1;3*+2;
InChIKeyVTMMXMRKOARNMX-UHFFFAOYSA-N
XLogP-1.01
TPSA174.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicalcium;iron(2+);hexacyanide;hydrate?
The IUPAC name of dicalcium;iron(2+);hexacyanide;hydrate (CID 171034990) is dicalcium;iron(2+);hexacyanide;hydrate.
What is the SMILES notation for dicalcium;iron(2+);hexacyanide;hydrate?
The canonical SMILES for dicalcium;iron(2+);hexacyanide;hydrate is O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ca+2].[Ca+2].[Fe+2].
What is the InChIKey of dicalcium;iron(2+);hexacyanide;hydrate?
The InChIKey is VTMMXMRKOARNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/6CN.2Ca.Fe.H2O/c6*1-2;;;;/h;;;;;;;;;1H2/q6*-1;3*+2;.
What are the key properties of dicalcium;iron(2+);hexacyanide;hydrate?
dicalcium;iron(2+);hexacyanide;hydrate has a molecular weight of 310.12 g/mol, XLogP of -1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;iron(2+);hexacyanide;hydrate is sourced from PubChem (CID 171034990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).