nickel(2+); 8-[3-[15-[3-(7-oxidanylideneoctoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]octan-2-one

Systemtic Name: nickel(2+); 8-[3-[15-[3-(7-oxidanylideneoctoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]octan-2-one Openeye Name: nickelous 8-[3-[15-[3-(7-oxooctoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]octan-2-one CAS Name: nickel(2+); 8-[3-[15-[3-(7-oxooctoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)-5-porphyrin-22,23-diidyl]phenoxy]-2-octanone IUPAC Name: nickel(2+); 8-[3-[15-[3-(7-oxooctoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]octan-2-one Traditional Name: nickelous 8-[3-[15-[3-(7-ketooctoxy)phenyl]-10,20-dimesityl-porphine-22,23-diid-5-yl]phenoxy]octan-2-one Formula: C66H68N4NiO4 MolecularWeight: 1039.96392

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC(=CC=C7)OCCCCCCC(=O)C)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC(=CC=C9)OCCCCCCC(=O)C)[N-]3)C.[Ni+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC(=CC=C7)OCCCCCCC(=O)C)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC(=CC=C9)OCCCCCCC(=O)C)[N-]3)C.[Ni+2]

InChI

InChI=1S/C66H68N4O4.Ni/c1-41-35-43(3)61(44(4)36-41)65-57-29-25-53(67-57)63(49-21-17-23-51(39-49)73-33-15-11-9-13-19-47(7)71)55-27-31-59(69-55)66(62-45(5)37-42(2)38-46(62)6)60-32-28-56(70-60)64(54-26-30-58(65)68-54)50-22-18-24-52(40-50)74-34-16-12-10-14-20-48(8)72;/h17-18,21-32,35-40H,9-16,19-20,33-34H2,1-8H3;/q-2;+2