iron(3+); [(3-methyl-5-oxidaniumylidene-1-phenyl-pyrazol-4-ylidene)-phenyl-methyl]oxidanium

Systemtic Name: iron(3+); [(3-methyl-5-oxidaniumylidene-1-phenyl-pyrazol-4-ylidene)-phenyl-methyl]oxidanium Openeye Name: ferric [5-methyl-4-[oxonio(phenyl)methylene]-2-phenyl-pyrazol-3-ylidene]oxonium CAS Name: iron(3+); [5-methyl-4-[oxonio(phenyl)methylidene]-2-phenyl-3-pyrazolylidene]oxonium IUPAC Name: iron(3+); [5-methyl-4-[oxonio(phenyl)methylidene]-2-phenylpyrazol-3-ylidene]oxidanium Traditional Name: ferric [5-methyl-4-[oxonio(phenyl)methylene]-2-phenyl-2-pyrazolin-3-ylidene]oxonium Formula: C51H48FeN6O6+9 MolecularWeight: 896.80842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.[Fe+3]

Isomeric SMILES

CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.CC1=NN(C(=[OH+])C1=C(C2=CC=CC=C2)[OH2+])C3=CC=CC=C3.[Fe+3]

InChI

InChI=1S/3C17H14N2O2.Fe/c3*1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;/h3*2-11,20H,1H3;/q;;;+3/p+6