Structural Complex
Chemical ID: CZL
IUPAC Name: L-Cluster (Fe8S9)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: [S-2]1[Fe]2[S-2]3[Fe]4[S-2][Fe]5[S-2]6[Fe]1[S-2]1[Fe]([S-2][Fe]7[S-2]2[Fe]3[S-2]47)[S-2]5[Fe]61
InChI: InChI=1S/8Fe.9S/q;;;;;;;;9*-2
InChI Key: IJFRYCXSLKJXON-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: Fe8 S9
Molecular weight: 735.345
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 17
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 2$l^{3},4$l^{3},6,8$l^{3},10$l^{3},12$l^{3},14,16$l^{3},17-nonathia-1$l^{3},3$l^{3},5$l^{3},7$l^{3},9$l^{3},11$l^{3},13$l^{3},15$l^{3}-octaferraoctacyclo[7.7.1.0^{2,5}.0^{3,16}.0^{4,15}.0^{7,12}.0^{8,11}.0^{10,13}]heptadecane
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/8Fe.9S
InChIKey InChI 1.06 CSVVAMDLRWBOEA-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Fe]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2
SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Fe]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Fe]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48
SMILES OpenEye OEToolkits 3.1.0.0 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Fe]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48
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