(E,3E)-1-methoxy-3-(10,15,20-triphenylporphyrin-22-id-5-ylidene)prop-1-en-1-olate; nickel(2+)

Systemtic Name: (E,3E)-1-methoxy-3-(10,15,20-triphenylporphyrin-22-id-5-ylidene)prop-1-en-1-olate; nickel(2+) Openeye Name: nickelous (E,3E)-1-methoxy-3-(10,15,20-triphenylporphyrin-22-id-5-ylidene)prop-1-en-1-olate CAS Name: (E,3E)-1-methoxy-3-(10,15,20-triphenyl-5-porphyrin-22-idylidene)-1-propen-1-olate; nickel(2+) IUPAC Name: (E,3E)-1-methoxy-3-(10,15,20-triphenylporphyrin-22-id-5-ylidene)prop-1-en-1-olate; nickel(2+) Traditional Name: nickelous (E,3E)-1-methoxy-3-(10,15,20-triphenylporphin-22-id-5-ylidene)prop-1-en-1-olate Formula: C42H28N4NiO2 MolecularWeight: 679.39072

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Descriptors Computed from Structure

Canonical SMILES:

COC(=CC=C1C2=NC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C7=CC=CC=C7)C=C3)C8=CC=CC=C8)C=C2)[O-].[Ni+2]

Isomeric SMILES

CO/C(=C/C=C\1/C2=NC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C7=CC=CC=C7)C=C3)C8=CC=CC=C8)C=C2)/[O-].[Ni+2]

InChI

InChI=1S/C42H29N4O2.Ni/c1-48-39(47)26-17-30-31-18-20-33(43-31)40(27-11-5-2-6-12-27)35-22-24-37(45-35)42(29-15-9-4-10-16-29)38-25-23-36(46-38)41(28-13-7-3-8-14-28)34-21-19-32(30)44-34;/h2-26H,1H3,(H-,43,44,45,46,47);/q-1;+2/p-1