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

Click to see the large picture

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=C7OCCCCCCC(=O)C)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=CC=C9OCCCCCCC(=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=C7OCCCCCCC(=O)C)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=CC=C9OCCCCCCC(=O)C)[N-]3)C.[Ni+2]

InChI

InChI=1S/C66H68N4O4.Ni/c1-41-37-43(3)61(44(4)38-41)65-55-31-27-51(67-55)63(49-23-15-17-25-59(49)73-35-19-11-9-13-21-47(7)71)53-29-33-57(69-53)66(62-45(5)39-42(2)40-46(62)6)58-34-30-54(70-58)64(52-28-32-56(65)68-52)50-24-16-18-26-60(50)74-36-20-12-10-14-22-48(8)72;/h15-18,23-34,37-40H,9-14,19-22,35-36H2,1-8H3;/q-2;+2