tetrairon(3+) ion tris(hexacyanoironbis(ylium))

• ChemBase ID: 107586
• Molecular Formular: C18Fe7N18++++++++++++++++++
• Molecular Mass: 859.2282
• Monoisotopic Mass: 859.59989459
• SMILES: [Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N
• Canonical SMILES: N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
• InChI: InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*+2;4*+3
• InChIKey: PHRSOAXYZWDEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrairon(3+) ion tris(hexacyanoironbis(ylium))
• IUPAC Traditional name: tetraferric iron tris(hexacyanoironbis(ylium))
• Synonyms: FERRIC FERROCYANIDE

Database IDs

• CAS Number: 14038-43-8
• EC Number: 237-875-5
• PubChem SID: 162093256
• PubChem CID: 2724251

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2594
• LogD (pH = 7.4): -0.2594
• Log P: -0.2594
• Molar Refractivity: 39.9336 cm^3
• Polarizability: 15.723072 Å^3
• Polar Surface Area: 142.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LJ8200000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39