ISDA: 8AP2

Structural Complex

Chemical ID: VHR

IUPAC Name: Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C8 H5 Fe2 N4 O3 S2

Molecular weight: 380.970

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5;61-2;;/h3H,1-2H2;;;;;;;;/q;3-1;;;;2*+1
InChIKey	InChI	1.06	HYISCADUGULYSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
SMILES	CACTVS	3.385	O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]
SMILES	OpenEye OEToolkits	2.0.7	C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]