tetrairon(3+) ion tris(λ2-iron(2+) ion) octadecakis(iminomethanide)

• ChemBase ID: 303320
• Molecular Formular: C18Fe7N18
• Molecular Mass: 859.2282
• Monoisotopic Mass: 859.59989459
• SMILES: [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
• Canonical SMILES: N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].N#[C-].[Fe+2]
• InChI: InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3
• InChIKey: DCYOBGZUOMKFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrairon(3+) ion tris(λ^2-iron(2+) ion) octadecakis(iminomethanide)
• IUPAC Traditional name: tetrairon(3+) ion tris(λ^2-iron(2+) ion) octadecakis(cyanide)
• Synonyms: Prussian Blue; Iron(III) ferrocyanide; Iron(III) hexacyanoferrate(II); 亚铁(II)氰化铁(III)

Database IDs

• CAS Number: 14038-43-8
• EC Number: 237-875-5
• MDL Number: MFCD00135663
• Merck Index: 147910

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: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A