I thought more about this as I was driving home. AFAICT neither of these structures obeys Huckel's rule. Also, I noticed that both nitrogens have GetTotalValence() == 3, which really seems odd.
On Fri, Feb 8, 2019 at 5:03 PM Steven Kearnes <kear...@google.com> wrote: > C=n1ccnc1 > C#n1ccnc1 > > I get that the extracyclic bonds contribute pi systems that enable > aromaticity, but I don't know why the nitrogens don't have formal charges > in the resulting Mol object. Note that only the first molecule matches > anything in PubChem > <https://pubchem.ncbi.nlm.nih.gov/compound/91511624#section=Top>, and it > has a formal charge there. > > Thanks, > Steve >
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