nickel(2+); 3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propan-1-ol; triethanoate

Systemtic Name: nickel(2+); 3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propan-1-ol; triethanoate Openeye Name: nickelous 3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propan-1-ol triacetate CAS Name: nickel(2+); 3-[4-[10,15,20-tris(1-methyl-4-pyridin-1-iumyl)-5-porphyrin-22,24-diidyl]phenoxy]-1-propanol; triacetate IUPAC Name: nickel(2+); 3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propan-1-ol; triacetate Traditional Name: nickelous 3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphine-22,24-diid-5-yl]phenoxy]propan-1-ol triacetate Formula: C53H49N7NiO8 MolecularWeight: 970.69166

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=C(C=C9)OCCCO)[N-]3.[Ni+2]

Isomeric SMILES

CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=C(C=C9)OCCCO)[N-]3.[Ni+2]

InChI

InChI=1S/C47H40N7O2.3C2H4O2.Ni/c1-52-23-17-32(18-24-52)45-38-11-9-36(48-38)44(31-5-7-35(8-6-31)56-30-4-29-55)37-10-12-39(49-37)46(33-19-25-53(2)26-20-33)41-14-16-43(51-41)47(42-15-13-40(45)50-42)34-21-27-54(3)28-22-34;3*1-2(3)4;/h5-28,55H,4,29-30H2,1-3H3;3*1H3,(H,3,4);/q+1;;;;+2/p-3