1-(dioxidanyl)-2-propan-2-yl-benzene; iron(3+); phosphonato phosphate

Systemtic Name: 1-(dioxidanyl)-2-propan-2-yl-benzene; iron(3+); phosphonato phosphate Openeye Name: tetraferric; 1-hydroperoxy-2-isopropyl-benzene; phosphonato phosphate CAS Name: 1-hydroperoxy-2-propan-2-ylbenzene; iron(3+); phosphonato phosphate IUPAC Name: 1-hydroperoxy-2-propan-2-ylbenzene; iron(3+); phosphonato phosphate Traditional Name: tetraferric; 1-hydroperoxy-2-isopropyl-benzene; phosphonato phosphate Formula: C36H48Fe4O29P6 MolecularWeight: 1353.971486

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

Isomeric SMILES

CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.CC(C)C1=CC=CC=C1OO.[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

InChI

InChI=1S/4C9H12O2.4Fe.3H4O7P2/c4*1-7(2)8-5-3-4-6-9(8)11-10;;;;;3*1-8(2,3)7-9(4,5)6/h4*3-7,10H,1-2H3;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;;;;4*+3;;;/p-12