MHX
Summary
| Name: | Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form) |
| Formula: | C8 H5 Fe2 N3 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 382.963 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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;6*1-2;;/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+] |
