dimethyl 2-(15-bromanyl-10,20-diphenyl-porphyrin-21,22-diid-5-yl)propanedioate; nickel(2+)

Systemtic Name: dimethyl 2-(15-bromanyl-10,20-diphenyl-porphyrin-21,22-diid-5-yl)propanedioate; nickel(2+) Openeye Name: nickelous dimethyl 2-(15-bromo-10,20-diphenyl-porphyrin-21,22-diid-5-yl)propanedioate CAS Name: 2-(15-bromo-10,20-diphenyl-5-porphyrin-21,22-diidyl)propanedioic acid dimethyl ester; nickel(2+) IUPAC Name: dimethyl 2-(15-bromo-10,20-diphenylporphyrin-21,22-diid-5-yl)propanedioate; nickel(2+) Traditional Name: nickelous 2-(15-bromo-10,20-diphenyl-porphine-21,22-diid-5-yl)malonic acid dimethyl ester Formula: C37H25BrN4NiO4 MolecularWeight: 728.2162

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)Br)C=C3)C7=CC=CC=C7)[N-]2)C(=O)OC.[Ni+2]

Isomeric SMILES

COC(=O)C(C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)Br)C=C3)C7=CC=CC=C7)[N-]2)C(=O)OC.[Ni+2]

InChI

InChI=1S/C37H25BrN4O4.Ni/c1-45-36(43)34(37(44)46-2)33-27-15-13-23(39-27)31(21-9-5-3-6-10-21)25-17-19-29(41-25)35(38)30-20-18-26(42-30)32(22-11-7-4-8-12-22)24-14-16-28(33)40-24;/h3-20,34H,1-2H3;/q-2;+2