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

Systemtic Name: nickel(2+); 7-[3-[15-[3-(6-oxidanylideneheptoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]heptan-2-one Openeye Name: nickelous 7-[3-[15-[3-(6-oxoheptoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]heptan-2-one CAS Name: nickel(2+); 7-[3-[15-[3-(6-oxoheptoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)-5-porphyrin-22,23-diidyl]phenoxy]-2-heptanone IUPAC Name: nickel(2+); 7-[3-[15-[3-(6-oxoheptoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]heptan-2-one Traditional Name: nickelous 7-[3-[15-[3-(6-ketoheptoxy)phenyl]-10,20-dimesityl-porphine-22,23-diid-5-yl]phenoxy]heptan-2-one Formula: C64H64N4NiO4 MolecularWeight: 1011.91076

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

InChI

InChI=1S/C64H64N4O4.Ni/c1-39-33-41(3)59(42(4)34-39)63-55-27-23-51(65-55)61(47-19-15-21-49(37-47)71-31-13-9-11-17-45(7)69)53-25-29-57(67-53)64(60-43(5)35-40(2)36-44(60)6)58-30-26-54(68-58)62(52-24-28-56(63)66-52)48-20-16-22-50(38-48)72-32-14-10-12-18-46(8)70;/h15-16,19-30,33-38H,9-14,17-18,31-32H2,1-8H3;/q-2;+2