Structural Complex
Chemical ID: J52
IUPAC Name: dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron
Formal Charge: 1
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C4 Fe N2 Ni O2
Molecular weight: 222.593
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 1
Heavy Atoms: 10
Systematic name
Program Version Descriptor
ACDLabs 14.52 (carbon monooxido-2kappaC)bis(cyanido-1kappaC)(oxomethylidene)ironnickel(1+)(Fe-Ni)
OpenEye OEToolkits 3.1.0.0 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 N#C[Fe](C#N)([Ni]C#[O+])=C=O
InChI InChI 1.06 InChI=1S/2CN.2CO.Fe.Ni/c4*1-2;;/q;;;+1;;
InChIKey InChI 1.06 MJFCHCXJXOCHFY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ni]C#[O+].O=C=[Fe](C#N)C#N
SMILES CACTVS 3.385 [Ni]C#[O+].O=C=[Fe](C#N)C#N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(#N)[Fe](=C=O)(C#N)[Ni]C#[O+]
SMILES OpenEye OEToolkits 3.1.0.0 C(#N)[Fe](=C=O)(C#N)[Ni]C#[O+]
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