Home > Compound List > Compound details
13821-08-4 molecular structure
click picture or here to close

dicalcium iron(2+) ion hexakis(iminomethanide)

ChemBase ID: 110634
Molecular Formular: C6Ca2FeN6
Molecular Mass: 292.1054
Monoisotopic Mass: 291.87856349
SMILES and InChIs

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

Cite this record

CBID:110634 http://www.chembase.cn/molecule-110634.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dicalcium iron(2+) ion hexakis(iminomethanide)
IUPAC Traditional name
dicalcium(2+) iron ion(2+) hexakis(cyanide)
Synonyms
CALCIUM FERROCYANIDE
CAS Number
13821-08-4
EC Number
237-508-9
PubChem SID
162096490
PubChem CID
166920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215778 external link Add to cart Please log in.
Data Source Data ID
PubChem 166920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.5  H Acceptors
H Donor LogD (pH = 5.5) -0.34610683 
LogD (pH = 7.4) -0.33904728  Log P -0.34619832 
Molar Refractivity 15.8149 cm3 Polarizability 2.6105857 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle