iron(2+); oxolane; 5,10,15,20-tetrakis[2,6-bis(fluoranyl)phenyl]porphyrin-22,23-diide

Systemtic Name: iron(2+); oxolane; 5,10,15,20-tetrakis[2,6-bis(fluoranyl)phenyl]porphyrin-22,23-diide Openeye Name: ferrous; tetrahydrofuran; 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-22,23-diide CAS Name: iron(2+); oxolane; 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-22,23-diide IUPAC Name: iron(2+); oxolane; 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-22,23-diide Traditional Name: ferrous; tetrahydrofuran; 5,10,15,20-tetrakis(2,6-difluorophenyl)porphine-22,23-diide Formula: C52H36F8FeN4O2 MolecularWeight: 956.700066

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Descriptors Computed from Structure

Canonical SMILES:

C1CCOC1.C1CCOC1.C1=CC(=C(C(=C1)F)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=CC=C7F)F)C8=C(C=CC=C8F)F)C9=C(C=CC=C9F)F)[N-]3)F.[Fe+2]

Isomeric SMILES

C1CCOC1.C1CCOC1.C1=CC(=C(C(=C1)F)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=CC=C7F)F)C8=C(C=CC=C8F)F)C9=C(C=CC=C9F)F)[N-]3)F.[Fe+2]

InChI

InChI=1S/C44H20F8N4.2C4H8O.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-2-4-5-3-1;/h1-20H;2*1-4H2;/q-2;;;+2