iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphyrin-22,24-diide; isothiocyanate

Systemtic Name: iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphyrin-22,24-diide; isothiocyanate Openeye Name: iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphyrin-22,24-diide; isothiocyanate CAS Name: iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphyrin-22,24-diide; isothiocyanate IUPAC Name: iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphyrin-22,24-diide; isothiocyanate Traditional Name: iron(4+); 2H-pyridin-1-ide; 5,10,15,20-tetraphenylporphine-22,24-diide; isothiocyanate Formula: C50H34FeN6S MolecularWeight: 806.75516

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC=C[N-]1.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.C(=[N-])=S.[Fe+4]

Isomeric SMILES

C1C=CC=C[N-]1.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.C(=[N-])=S.[Fe+4]

InChI

InChI=1S/C44H28N4.C5H6N.CNS.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;1-2-4-6-5-3-1;2-1-3;/h1-28H;1-4H,5H2;;/q-2;2*-1;+4