Structural Complex
Chemical ID: CNF
IUPAC Name: OXO-IRON CLUSTER 3
Formal Charge: ?
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: Fe3 H8 O12
Molecular weight: 367.591
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 1,1,1,3,3,3,5,5-octakis(oxidanyl)-2,4,6$l^{3},7-tetraoxa-1$l^{6},3$l^{6},5$l^{5}-triferratricyclo[3.1.1.0^{3,6}]heptane
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/3Fe.8H2O.4O/h;;;8*1H2;;;;/q+2;2*+3;;;;;;;;;;;;/p-8
InChIKey InChI 1.06 PYWXFZIPMZFRFQ-UHFFFAOYSA-F
SMILES_CANONICAL CACTVS 3.385 O[Fe]1(O)(O)O[Fe]2(O)(O)O[Fe](O)(O)(O)(O1)O2
SMILES CACTVS 3.385 O[Fe]1(O)(O)O[Fe]2(O)(O)O[Fe](O)(O)(O)(O1)O2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 O[Fe]12(O[Fe]3(O1[Fe](O2)(O3)(O)(O)O)(O)(O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 O[Fe]12(O[Fe]3(O1[Fe](O2)(O3)(O)(O)O)(O)(O)O)O
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