ITIC-DM

• CAT Number: M440156
• CAS Number: 2047352-92-9
• Molecular Formula: C98H90N4O2S4
• Molecular Weight: 1484.05
• Purity: 99.0%
• Synonyms: IT-2M, IT-DM, 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-dimethyl)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2’,3’-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene
• Storage: Room Temperature (Recommended in a cool and dark place)
• IUPAC Name: 2-[(2Z)-2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
• InChI: InChI=1S/C98H90N4O2S4/c1-9-13-17-21-25-63-29-37-69(38-30-63)97(70-39-31-64(32-40-70)26-22-18-14-10-2)83-53-80-84(54-79(83)93-89(97)95-85(107-93)51-73(105-95)49-81-87(67(55-99)56-100)75-45-59(5)61(7)47-77(75)91(81)103)98(71-41-33-65(34-42-71)27-23-19-15-11-3,72-43-35-66(36-44-72)28-24-20-16-12-4)90-94(80)108-86-52-74(106-96(86)90)50-82-88(68(57-101)58-102)76-46-60(6)62(8)48-78(76)92(82)104/h29-54H,9-28H2,1-8H3/b81-49-,82-50+
• InChIKey: CJZPUZYWUPJTPK-ZEWDYYMYSA-N
• SMILES: CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C/7C(=C(C#N)C#N)C8=C(C7=O)C=C(C(=C8)C)C)C(C9=C4SC1=C9SC(=C1)/C=C1/C(=C(C#N)C#N)C2=C(C1=O)C=C(C(=C2)C)C)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
• HOMO / LUMO: HOMO = -5.56 eV, LUMO = -3.93 eV

ITIC-DMis a non-fullerene acceptor (NFA) from the ITIC family, developed to replace traditional fullerene acceptors in high-performance organic solar cells (NFA-OSCs). NFAs such as ITIC-DM provide key advantages, including higher power conversion efficiencies (PCEs), improved stability, and extended device lifetimes. Compared with ITIC and ITIC-M, ITIC-DM incorporates additional electron-donating methyl groups on its terminal benzene rings, resulting in higher HOMO/LUMO energy levels that improve energy alignment with donor polymers. These methyl substituents also enhance solubility and optimize film morphology, facilitating easier material processing and more reliable device fabrication for next-generation organic photovoltaic technologies.