2-(15-bromanyl-10,20-diphenyl-porphyrin-21,22-diid-5-yl)cyclohexane-1,3-dione; nickel(2+)

Systemtic Name: 2-(15-bromanyl-10,20-diphenyl-porphyrin-21,22-diid-5-yl)cyclohexane-1,3-dione; nickel(2+) Openeye Name: nickelous 2-(15-bromo-10,20-diphenyl-porphyrin-21,22-diid-5-yl)cyclohexane-1,3-dione CAS Name: 2-(15-bromo-10,20-diphenyl-5-porphyrin-21,22-diidyl)cyclohexane-1,3-dione; nickel(2+) IUPAC Name: 2-(15-bromo-10,20-diphenylporphyrin-21,22-diid-5-yl)cyclohexane-1,3-dione; nickel(2+) Traditional Name: nickelous 2-(15-bromo-10,20-diphenyl-porphine-21,22-diid-5-yl)cyclohexane-1,3-quinone Formula: C38H25BrN4NiO2 MolecularWeight: 708.2281

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)C(C(=O)C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=CC=C7)C=C5)Br)C=C4)C8=CC=CC=C8)[N-]3.[Ni+2]

Isomeric SMILES

C1CC(=O)C(C(=O)C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=CC=C7)C=C5)Br)C=C4)C8=CC=CC=C8)[N-]3.[Ni+2]

InChI

InChI=1S/C38H25BrN4O2.Ni/c39-38-30-20-18-26(42-30)34(22-8-3-1-4-9-22)24-14-16-28(40-24)36(37-32(44)12-7-13-33(37)45)29-17-15-25(41-29)35(23-10-5-2-6-11-23)27-19-21-31(38)43-27;/h1-6,8-11,14-21,37H,7,12-13H2;/q-2;+2