nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)pent-1-en-4-yn-3-ol

Systemtic Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)pent-1-en-4-yn-3-ol Openeye Name: nickelous (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)pent-1-en-4-yn-3-ol CAS Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethyl-5-porphyrin-21,22-diidyl)-3-pent-1-en-4-ynol IUPAC Name: nickel(2+); (E)-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)pent-1-en-4-yn-3-ol Traditional Name: nickelous (E)-1-(2,3,7,8,12,13,17,18-octaethylporphine-21,22-diid-5-yl)pent-1-en-4-yn-3-ol Formula: C41H48N4NiO MolecularWeight: 671.53942

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)CC)CC)C=CC(C#C)O)CC.[Ni+2]

Isomeric SMILES

CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)CC)CC)/C=C/C(C#C)O)CC.[Ni+2]

InChI

InChI=1S/C41H48N4O.Ni/c1-10-24(46)19-20-33-40-31(17-8)29(15-6)38(44-40)22-36-27(13-4)25(11-2)34(42-36)21-35-26(12-3)28(14-5)37(43-35)23-39-30(16-7)32(18-9)41(33)45-39;/h1,19-24,46H,11-18H2,2-9H3;/q-2;+2/b20-19+,34-21?,35-21?,36-22?,37-23?,38-22?,39-23?,40-33?,41-33?;