nickel(2+); (3E)-3-(10,15,20-triphenyl-23H-porphyrin-5-ylidene)prop-1-ene-1,1-diolate

Systemtic Name: nickel(2+); (3E)-3-(10,15,20-triphenyl-23H-porphyrin-5-ylidene)prop-1-ene-1,1-diolate Openeye Name: nickelous (3E)-3-(10,15,20-triphenyl-23H-porphyrin-5-ylidene)prop-1-ene-1,1-diolate CAS Name: nickel(2+); (3E)-3-(10,15,20-triphenyl-23H-porphyrin-5-ylidene)-1-propene-1,1-diolate IUPAC Name: nickel(2+); (3E)-3-(10,15,20-triphenyl-23H-porphyrin-5-ylidene)prop-1-ene-1,1-diolate Traditional Name: nickelous (3E)-3-(10,15,20-triphenyl-23H-porphin-5-ylidene)prop-1-ene-1,1-diolate Formula: C41H26N4NiO2 MolecularWeight: 665.36414

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=CC=C([O-])[O-])C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4.[Ni+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=N3)/C(=C/C=C([O-])[O-])/C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4.[Ni+2]

InChI

InChI=1S/C41H28N4O2.Ni/c46-38(47)25-16-29-30-17-19-32(42-30)39(26-10-4-1-5-11-26)34-21-23-36(44-34)41(28-14-8-3-9-15-28)37-24-22-35(45-37)40(27-12-6-2-7-13-27)33-20-18-31(29)43-33;/h1-25,44,46-47H;/q;+2/p-2/b29-16+,39-32?,40-33?,41-37?;