The absorption and emission spectra of 1,6-bis(2-hydroxyphenol) pyridylboron bis(4-n-butylphenyl) phenyleneamine were systematically calculated by time-dependent density functional theory (TD-DFT) level. These results are in good agreement with experiment ones. The charge transport properties were investigated within the framework of the charge hopping model. The results show that 1,6-bis(2-hydroxyphenyl) pyridineboron ((dppy) BF) functions as a electron transport group and triphenylamine as a hole transport group; the charge transport ability for the two types of carriers is not only high but also nearly balanced, which explains why it is an efficient single-layer electroluminescent device. On the basis of the large second-order polarizability value and high transparency, this compound has the possibility to be an excellent second-order nonlinear optical material. The main origin of this large second-order nonlinear optical response is charge transfer from the triphenylamine group to (dppy) BF.