copper 5,10,15,20-tetraphenylporphyrin-2,3-diolate

Systemtic Name: copper 5,10,15,20-tetraphenylporphyrin-2,3-diolate Openeye Name: copper 5,10,15,20-tetraphenylporphyrin-2,3-diolate CAS Name: copper 5,10,15,20-tetraphenylporphyrin-2,3-diolate IUPAC Name: copper 5,10,15,20-tetraphenylporphyrin-2,3-diolate Traditional Name: cupric 5,10,15,20-tetraphenylporphine-2,3-diolate Formula: C44H26CuN4O2 MolecularWeight: 706.24884

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)[O-])[O-])C8=CC=CC=C8)C9=CC=CC=C9.[Cu+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)[O-])[O-])C8=CC=CC=C8)C9=CC=CC=C9.[Cu+2]

InChI

InChI=1S/C44H28N4O2.Cu/c49-43-41-39(29-17-9-3-10-18-29)35-25-23-33(46-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(47-34)40(42(48-41)44(43)50)30-19-11-4-12-20-30;/h1-26,49-50H;/q;+2/p-2