dicalcium iron(2+) ion hexakis(iminomethanide)

• ChemBase ID: 110634
• Molecular Formular: C6Ca2FeN6
• Molecular Mass: 292.1054
• Monoisotopic Mass: 291.87856349
• SMILES: [Ca+2].[Ca+2].[Fe+2].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N
• Canonical SMILES: N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].[Ca+2].[Ca+2].[Fe+2]
• InChI: InChI=1S/6CN.2Ca.Fe/c6*1-2;;;/q6*-1;3*+2
• InChIKey: BAZQCHGUTMBXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicalcium iron(2+) ion hexakis(iminomethanide)
• IUPAC Traditional name: dicalcium(2+) iron ion(2+) hexakis(cyanide)
• Synonyms: CALCIUM FERROCYANIDE

Database IDs

• CAS Number: 13821-08-4
• EC Number: 237-508-9
• PubChem SID: 162096490
• PubChem CID: 166920

CALCULATED PROPERTIES

• Acid pKa: 9.5
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.34610683
• LogD (pH = 7.4): -0.33904728
• Log P: -0.34619832
• Molar Refractivity: 15.8149 cm^3
• Polarizability: 2.6105857 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39