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

Systemtic Name: nickel(2+); 6-[3-[15-[3-(5-oxidanylidenehexoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]hexan-2-one Openeye Name: nickelous 6-[3-[15-[3-(5-oxohexoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]hexan-2-one CAS Name: nickel(2+); 6-[3-[15-[3-(5-oxohexoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)-5-porphyrin-22,23-diidyl]phenoxy]-2-hexanone IUPAC Name: nickel(2+); 6-[3-[15-[3-(5-oxohexoxy)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diid-5-yl]phenoxy]hexan-2-one Traditional Name: nickelous 6-[3-[15-[3-(5-ketohexoxy)phenyl]-10,20-dimesityl-porphine-22,23-diid-5-yl]phenoxy]hexan-2-one Formula: C62H60N4NiO4 MolecularWeight: 983.8576

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

InChI

InChI=1S/C62H60N4O4.Ni/c1-37-31-39(3)57(40(4)32-37)61-53-25-21-49(63-53)59(45-17-13-19-47(35-45)69-29-11-9-15-43(7)67)51-23-27-55(65-51)62(58-41(5)33-38(2)34-42(58)6)56-28-24-52(66-56)60(50-22-26-54(61)64-50)46-18-14-20-48(36-46)70-30-12-10-16-44(8)68;/h13-14,17-28,31-36H,9-12,15-16,29-30H2,1-8H3;/q-2;+2