Black powder is a mixture, not a single chemical. Historically it's a mixture of sulfur, carbon (the black part, usually charcoal), and an oxidizer (usually saltpeter, or potassium nitrate). Unfortunately none of those has a particularly interesting chemical structure. Sulfur and carbon are mostly amorphous solids of repeating sulfur and carbon atoms, respectively. And Potassium nitrate has the formula KNO3.
Other explosives (TNT, e.g.) have more interesting organic structures but they don't really form a constituent of black powder.