nickel(2+); 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphyrin-21,22-diide

Systemtic Name: nickel(2+); 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphyrin-21,22-diide Openeye Name: nickelous 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphyrin-21,22-diide CAS Name: nickel(2+); 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphyrin-21,22-diide IUPAC Name: nickel(2+); 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphyrin-21,22-diide Traditional Name: nickelous 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(trifluoromethyl)porphine-21,22-diide Formula: C52H20F24N4Ni MolecularWeight: 1215.397077

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C(=C(C(=C(C4=NC(=C(C5=NC(=C(C6=C(C(=C2[N-]6)C(F)(F)F)C(F)(F)F)C7=CC=CC=C7)C(=C5C(F)(F)F)C(F)(F)F)C8=CC=CC=C8)C(=C4C(F)(F)F)C(F)(F)F)C9=CC=CC=C9)[N-]3)C(F)(F)F)C(F)(F)F.[Ni+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C(=C(C(=C(C4=NC(=C(C5=NC(=C(C6=C(C(=C2[N-]6)C(F)(F)F)C(F)(F)F)C7=CC=CC=C7)C(=C5C(F)(F)F)C(F)(F)F)C8=CC=CC=C8)C(=C4C(F)(F)F)C(F)(F)F)C9=CC=CC=C9)[N-]3)C(F)(F)F)C(F)(F)F.[Ni+2]

InChI

InChI=1S/C52H20F24N4.Ni/c53-45(54,55)29-31(47(59,60)61)39-26(22-15-7-2-8-16-22)41-33(49(65,66)67)35(51(71,72)73)43(79-41)28(24-19-11-4-12-20-24)44-36(52(74,75)76)34(50(68,69)70)42(80-44)27(23-17-9-3-10-18-23)40-32(48(62,63)64)30(46(56,57)58)38(78-40)25(37(29)77-39)21-13-5-1-6-14-21;/h1-20H;/q-2;+2