iron(3+); 4-(2-methylheptan-2-yl)phenol; 2-(2-oxidanidylphenyl)sulfanylphenolate

Systemtic Name: iron(3+); 4-(2-methylheptan-2-yl)phenol; 2-(2-oxidanidylphenyl)sulfanylphenolate Openeye Name: diferric; 4-(1,1-dimethylhexyl)phenol; 2-(2-oxidophenyl)sulfanylphenolate CAS Name: iron(3+); 4-(2-methylheptan-2-yl)phenol; 2-[(2-oxidophenyl)thio]phenolate IUPAC Name: iron(3+); 4-(2-methylheptan-2-yl)phenol; 2-(2-oxidophenyl)sulfanylphenolate Traditional Name: diferric; 4-(1,1-dimethylhexyl)phenol; 2-[(2-oxidophenyl)thio]phenolate Formula: C120H156Fe2O12S3 MolecularWeight: 1998.40044

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].[Fe+3].[Fe+3]

Isomeric SMILES

CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.CCCCCC(C)(C)C1=CC=C(C=C1)O.C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-].[Fe+3].[Fe+3]

InChI

InChI=1S/6C14H22O.3C12H10O2S.2Fe/c6*1-4-5-6-11-14(2,3)12-7-9-13(15)10-8-12;3*13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;;/h6*7-10,15H,4-6,11H2,1-3H3;3*1-8,13-14H;;/q;;;;;;;;;2*+3/p-6