The standard InChI does not currently provide a very effective description of organometallic compounds, and this is restricting its use. Key user groups for the InChI include synthetic organic chemists, who may be disappointed to discover that widely-used chemicals, such as Grignard reagents and the Grubbs catalyst, can only be described in a rather approximate way and that InChI is not an ideal identifier for these important molecules. Furthermore, over half of the compounds represented in resources such as the Cambridge Structural Database (CSD) contain a metal and as such cannot be reliably represented by an InChI. This limits the extent to which the CSD can be interlinked with other resources of chemical data. The InChI Trust is exploring ways to satisfy this user requirement, and has put out an RFP for the implementation of an extra InChI layer which will make the InChI even more powerful and generally applicable. We will outline the technical strategy for doing this, the steps which will need to be taken building on this first step, and the testing and validation strategy, which will be focussed on the organometallic compounds held in the CSD. Whilst it is likely that edge-cases will remain, an organometallic InChI protocol which satisfies the majority of practical use cases will be an important step forward for the InChI.

Organometallics: InChIng forwards to better representations and happier chemists

2019 Fall National Meeting

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