nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)non-1-en-3-ol

Systemtic Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)non-1-en-3-ol Openeye Name: nickelous (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)non-1-en-3-ol CAS Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethyl-5-porphyrin-21,22-diidyl)-1-nonen-3-ol IUPAC Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)non-1-en-3-ol Traditional Name: nickelous (E)-1-(2,3,7,8,12,13,17,18-octaethylporphine-21,22-diid-5-yl)non-1-en-3-ol Formula: C45H60N4NiO MolecularWeight: 731.6775

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C=CC1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1[N-]5)CC)CC)C(=C4CC)CC)C(=C3CC)CC)[N-]2)CC)CC)O.[Ni+2]

Isomeric SMILES

CCCCCCC(/C=C/C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1[N-]5)CC)CC)C(=C4CC)CC)C(=C3CC)CC)[N-]2)CC)CC)O.[Ni+2]

InChI

InChI=1S/C45H60N4O.Ni/c1-10-19-20-21-22-28(50)23-24-37-44-35(17-8)33(15-6)42(48-44)26-40-31(13-4)29(11-2)38(46-40)25-39-30(12-3)32(14-5)41(47-39)27-43-34(16-7)36(18-9)45(37)49-43;/h23-28,50H,10-22H2,1-9H3;/q-2;+2/b24-23+,38-25?,39-25?,40-26?,41-27?,42-26?,43-27?,44-37?,45-37?;