ISDA: 7YYL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BJ8

IUPAC Name: Double cubane cluster

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]([Fe]12[S-2]3[Fe]4[S-2]5[Fe]3[S-2]1[Fe]5[S-2]42)[Fe]12[S-2]3[Fe]4[S-2]5[Fe]3[S-2]1[Fe]5[S-2]42

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: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/8Fe.9S
InChIKey	InChI	1.03	CSVVAMDLRWBOEA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
SMILES	CACTVS	3.385	S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
SMILES	OpenEye OEToolkits	2.0.6	S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71