Many organic molecules are efficient light emitters used for optoelectronic devices such as OLEDs, due to their advantages over metallic counterparts, including lower toxicity, simpler disposal, and sustainability. However, the methodologies commonly used in organic synthesis to obtain these molecules often rely on harsh conditions and generate large amounts of waste, making them both ineffective and inefficient. This work aligns with some of the principles of green chemistry across different stages. First, computational design is employed to predict the photophysical properties of organic molecules and select the most promising candidates for synthesis, addressing principles 1 (Prevention) and 4 (Designing Safer Chemicals). Experimentally, the synthesis of N-heterocycles is conducted under visible-light conditions, using metal-free catalysis and green solvents, improving safety, efficiency, and sustainability (Principles 5, 6, and 9). This approach tries to reduce the environmental impact of organic synthesis and highlights the role of green chemistry in developing sustainable materials for advanced and more efficient technologies.