5-tert-butyl-1H-pyrazole; iron; tris(fluoranyl)methanesulfonic acid

Systemtic Name: 5-tert-butyl-1H-pyrazole; iron; tris(fluoranyl)methanesulfonic acid Openeye Name: 5-tert-butyl-1H-pyrazole; iron; trifluoromethanesulfonic acid CAS Name: 5-tert-butyl-1H-pyrazole; iron; trifluoromethanesulfonic acid IUPAC Name: 5-tert-butyl-1H-pyrazole; iron; trifluoromethanesulfonic acid Traditional Name: 5-tert-butyl-1H-pyrazole; iron; triflic acid Formula: C30H50F6FeN8O6S2 MolecularWeight: 852.733419

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.[Fe]

Isomeric SMILES

CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.CC(C)(C)C1=CC=NN1.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.[Fe]

InChI

InChI=1S/4C7H12N2.2CHF3O3S.Fe/c4*1-7(2,3)6-4-5-8-9-6;2*2-1(3,4)8(5,6)7;/h4*4-5H,1-3H3,(H,8,9);2*(H,5,6,7);