ISDA: 8AIO

Structural Complex

Chemical ID: MHX

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

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C8 H5 Fe2 N3 O4 S2

Molecular weight: 382.963

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	1,1,7-tris(hydroxymethyl)-8-oxidanylidene-2$l^{3},6$l^{3}-dithia-4-aza-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octane-1,7-dicarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5;61-2;;/h3H,1-2H2;;;;;;;;/q;2-1;;;;;2*+1
InChIKey	InChI	1.06	HQBPXMLEPWPPEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
SMILES	CACTVS	3.385	[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[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-]#[O+])[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-]#[O+])[C-]#[O+])([C-]#N)[C-]#[O+]