ISDA: 5FLE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 82N

IUPAC Name: NICKEL IRON CLSUTER WITH CYANIDE BOUND

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe]234[S-2]5[Ni]6[S-2]7[Fe]128[S-2]3[Fe]57648

InChI: InChI=1S/3Fe.Ni.4S/q;;;;4*-2

InChI Key: BTCNOIQVIDNJSS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe3 N Ni S4

Molecular weight: 380.506

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/CN.3Fe.Ni.4S/c1-2;;;;;;;;/q;;;;;;3*+1
InChIKey	InChI	1.03	FCGMBZZPUCDYKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#C[Ni]12[S@@+]3[Fe]\|456S[Fe]78\|4[S+]5[Fe]1367[S@+]28
SMILES	CACTVS	3.385	N#C[Ni]12[S+]3[Fe]\|456S[Fe]78\|4[S+]5[Fe]1367[S+]28
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C(#N)[Ni]12[S@+]3[Fe]1456[S@@+]2[Fe]478[Fe]53([S+]67)S8
SMILES	OpenEye OEToolkits	1.7.6	C(#N)[Ni]12[S+]3[Fe]1456[S+]2[Fe]478[Fe]53([S+]67)S8