5-(2,6-ditert-butyl-4-methyl-pyridin-1-ium-1-yl)-1,3,4-thiadiazole-2-thiolate; iron(3+); triperchlorate

Systemtic Name: 5-(2,6-ditert-butyl-4-methyl-pyridin-1-ium-1-yl)-1,3,4-thiadiazole-2-thiolate; iron(3+); triperchlorate Openeye Name: ferric 5-(2,6-ditert-butyl-4-methyl-pyridin-1-ium-1-yl)-1,3,4-thiadiazole-2-thiolate triperchlorate CAS Name: 5-(2,6-ditert-butyl-4-methyl-1-pyridin-1-iumyl)-1,3,4-thiadiazole-2-thiolate; iron(3+); triperchlorate IUPAC Name: 5-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-1,3,4-thiadiazole-2-thiolate; iron(3+); triperchlorate Traditional Name: ferric 5-(2,6-ditert-butyl-4-methyl-pyridin-1-ium-1-yl)-1,3,4-thiadiazole-2-thiolate triperchlorate Formula: C48H69Cl3FeN9O12S6 MolecularWeight: 1318.70856

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Fe+3]

Isomeric SMILES

CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.CC1=CC(=[N+](C(=C1)C(C)(C)C)C2=NN=C(S2)[S-])C(C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Fe+3]

InChI

InChI=1S/3C16H23N3S2.3ClHO4.Fe/c3*1-10-8-11(15(2,3)4)19(12(9-10)16(5,6)7)13-17-18-14(20)21-13;3*2-1(3,4)5;/h3*8-9H,1-7H3;3*(H,2,3,4,5);/q;;;;;;+3/p-3