Current complexity: a tool for assessing the complexity of organic molecules

Area of Science:

• Synthetic organic chemistry
• Computational chemistry
• Chemical informatics

Background:

• Defining and quantifying molecular complexity is a long-standing challenge in organic chemistry.
• Intuitive understanding of complexity exists, but objective, quantitative measures are lacking.
• Assessing synthetic difficulty and comparing molecular structures remains difficult.

Purpose of the Study:

• To develop a quantitative index for molecular complexity.
• To create a metric reflecting both intrinsic molecular features and extrinsic synthetic challenges.
• To enable objective comparisons of molecules and synthetic routes.

Main Methods:

• Development of a novel complexity index.
• Incorporation of community perception and current technological context.
• Calculation of a molecule's current complexity based on defined parameters.

Main Results:

• A unique complexity index has been generated.
• The index quantifies both intrinsic and extrinsic aspects of molecular complexity.
• The approach allows for direct comparison between molecules and analysis of research trends.

Conclusions:

• The developed complexity index provides a quantitative tool for assessing molecules in organic chemistry.
• This metric facilitates the evaluation of synthetic approaches and tracking complexity over time.
• The index offers a standardized way to compare molecular complexity in the context of current chemical technology.