Over the last 100 years IUPAC has had a critical role in the creation and the evolution of the common language used in chemistry. This presentation will reflect on the part IUPAC and developments in nomenclature and representation have played in the creation of the Cambridge Structural Database (CSD), a resource of 1 million small molecule crystal structures.<br/>Initially, an important part of CSD creation was having a standardised naming system and for this we relied heavily on IUPAC naming conventions. As the CSD has evolved into a modern database for search and analysis, chemical names still provide an important way for users to find data and learn from the structure. Until about 10 years ago we primarily used the IUPAC nomenclature books to facilitate this; more recently we have integrated chemical naming software which itself heavily relies on IUPAC conventions.<br/>The number and complexity of metal-organic structures in the CSD has risen sharply over the years and we will describe the challenges that this has given us with providing standardised chemical representations. Amongst the metal-organic structures in the CSD are an increasing number of MOF structures for which it is useful to have a clear indication of topology. This has seen us contribute to the IUPAC task force looking at topology representations and a PhD research project in this area.<br/>It is not just metal-organic structures that present challenges for providing consistent naming, even simple organics can be complex. For example, one current challenge is how to name different forms of a structure, known as polymorphs, when the existence of other polymorphs is unknown.<br/>We will describe how nomenclature and representation conventions are used within the CSD, areas where challenges still remain and how reliable nomenclature and representation helps enable researchers to gain new insights from structural data.

IUPAC, nomenclature, and chemical representation: From the perspective of a worldwide structural database

2019 Fall National Meeting

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