(586f) The “Wired” Universe of Organic Chemistry | AIChE

(586f) The “Wired” Universe of Organic Chemistry


Soh, S. - Presenter, Northwestern University
Kowalczyk, B. - Presenter, Northwestern University
Wei, Y. - Presenter, Northwestern University
Baytekin, B. - Presenter, Northwestern University
Gothard, C. - Presenter, Northwestern University
Branicki, M. - Presenter, Northwestern University
Grzybowski, B. - Presenter, Northwestern University

For centuries, chemists have studied extensively organic molecules and the reactions connecting them. Although each chemist examines the molecules and reactions individually, the combined knowledge across all chemists has resulted in the ?Universe of Organic Chemistry?, represented by ~ 10 million organic molecules and ~ 7 million reactions. This ?Universe? is essentially a network consisting of molecules represented by nodes and reactions as links between the nodes. Through exploring this network, we can, for the first time, gain collective knowledge regarding these molecules and reactions based on efforts from generations of chemists. Analyzing the underlying structure of the network gave several interesting insights into our world of organic chemistry. (1) The network evolves in time according to trends that have not changed since the inception of the discipline, and thus project into chemistry's future. (2) The network reveals a small number (~ 4% of all organic molecules) of ?core? organic molecules which connects to a majority of other organic molecules through synthesis pathways. (3) Isolating and identifying only the functional groups of each molecule in the network also enables us to investigate the reactivity and the correlation of functional groups found in molecules. In general, this network could potentially extend to lots of industrial applications, besides providing fundamental understanding of organic chemistry. For example, economical predictions can be made through assessing the molecules chemical companies plan to produce. The network can also be used to identify ?tandem reactions? where subsequent reactions can be conducted in a single reaction vessel, thereby eliminating the need for purification between reaction steps. The usefulness of the network also extends to screening chemicals used to synthesize explosive/dangerous chemicals currently not regulated by the government.