iron(3+); 2,3,5,6-tetrakis(fluoranyl)benzenethiolate; 5,10,15,20-tetraphenylporphyrin-22,24-diide

Systemtic Name: iron(3+); 2,3,5,6-tetrakis(fluoranyl)benzenethiolate; 5,10,15,20-tetraphenylporphyrin-22,24-diide Openeye Name: ferric; 2,3,5,6-tetrafluorobenzenethiolate; 5,10,15,20-tetraphenylporphyrin-22,24-diide CAS Name: iron(3+); 2,3,5,6-tetrafluorobenzenethiolate; 5,10,15,20-tetraphenylporphyrin-22,24-diide IUPAC Name: iron(3+); 2,3,5,6-tetrafluorobenzenethiolate; 5,10,15,20-tetraphenylporphyrin-22,24-diide Traditional Name: ferric; 2,3,5,6-tetrafluorobenzenethiolate; 5,10,15,20-tetraphenylporphine-22,24-diide Formula: C50H29F4FeN4S MolecularWeight: 849.695673

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.C1=C(C(=C(C(=C1F)F)[S-])F)F.[Fe+3]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.C1=C(C(=C(C(=C1F)F)[S-])F)F.[Fe+3]

InChI

InChI=1S/C44H28N4.C6H2F4S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;7-2-1-3(8)5(10)6(11)4(2)9;/h1-28H;1,11H;/q-2;;+3/p-1