Inverted perovskite solar cells (PVSCs) have recently made exciting progress, showing high power conversion efficiencies (PCEs) of 25% in single-junction devices and 30.5% in silicon/perovskite tandem devices. The hole transporting material (HTM) in an inverted PVSC plays an important role in determining the device performance, since it not only extracts/transports holes but also affects the growth and crystallization of perovskite film. Currently, polymer and self-assembled monolayer (SAM) have been considered as two types of most promising HTM candidates for inverted PVSCs owing to their high PCEs, high stability and adaptability to large area devices. In this review, recent encouraging progress of high-performance polymer and SAM-based HTMs is systematically reviewed and summarized, including molecular design strategies and the correlation between molecular structure and device performance. We hope this review can inspire further innovative development of HTMs for wide applications in highly efficient and stable inverted PVSCs and the tandem devices.