nickel(2+); (E)-(10,15,20-triphenylporphyrin-22-id-5-ylidene)methanolate

Systemtic Name: nickel(2+); (E)-(10,15,20-triphenylporphyrin-22-id-5-ylidene)methanolate Openeye Name: nickelous (E)-(10,15,20-triphenylporphyrin-22-id-5-ylidene)methanolate CAS Name: nickel(2+); (E)-(10,15,20-triphenyl-5-porphyrin-22-idylidene)methanolate IUPAC Name: nickel(2+); (E)-(10,15,20-triphenylporphyrin-22-id-5-ylidene)methanolate Traditional Name: nickelous (E)-(10,15,20-triphenylporphin-22-id-5-ylidene)methanolate Formula: C39H24N4NiO MolecularWeight: 623.32746

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C[O-])C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8.[Ni+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=N3)/C(=C/[O-])/C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8.[Ni+2]

InChI

InChI=1S/C39H25N4O.Ni/c44-24-28-29-16-18-31(40-29)37(25-10-4-1-5-11-25)33-20-22-35(42-33)39(27-14-8-3-9-15-27)36-23-21-34(43-36)38(26-12-6-2-7-13-26)32-19-17-30(28)41-32;/h1-24H,(H-,40,41,42,43,44);/q-1;+2/p-1