ITIC-4Cl

• CAT Number: M440148
• CAS Number: 2253663-81-7
• Molecular Formula: C94H78Cl4N4O2S4
• Molecular Weight: 1565.72
• Purity: 98.0%
• Synonyms: IT-4Cl, ITIC-DCl, ITIC-Cl, 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-dichloro)-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-[5,6-dichloro-2-[[20-[[5,6-dichloro-1-(dicyanomethylidene)-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]-3-oxoinden-1-ylidene]propanedinitrile
• InChI: InChI=1S/C94H78Cl4N4O2S4/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)75-45-72-76(46-71(75)89-85(93)91-81(107-89)43-65(105-91)41-73-83(59(51-99)52-100)67-47-77(95)79(97)49-69(67)87(73)103)94(63-37-29-57(30-38-63)23-19-15-11-7-3,64-39-31-58(32-40-64)24-20-16-12-8-4)86-90(72)108-82-44-66(106-92(82)86)42-74-84(60(53-101)54-102)68-48-78(96)80(98)50-70(68)88(74)104/h25-50H,5-24H2,1-4H3
• InChIKey: CGRWDQBQNINDAH-UHFFFAOYSA-N
• SMILES: CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)C=C7C(=C(C#N)C#N)C8=CC(=C(C=C8C7=O)Cl)Cl)C(C9=C4SC1=C9SC(=C1)C=C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)Cl)Cl)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
• HOMO / LUMO: HOMO = -5.75 eV, LUMO = -4.09 eV

ITIC-4Cl, also referred to as ITIC-DCl or IT-4Cl, is a high-performance derivative of the benchmark ITIC non-fullerene acceptor (NFA). Designed for use in non-fullerene organic solar cells (NFA-OSCs) and polymer solar cells (NFA-PSCs), ITIC-4Cl features chlorine substitution that induces a larger molecular dipole moment. This structural modification lowers both the HOMO and LUMO energy levels compared to ITIC-4F, resulting in improved energy alignment with donor polymers and enhanced device performance. By combining strong absorption, tunable energy levels, and high stability, ITIC-4Cl is a promising material for next-generation high-efficiency and durable organic photovoltaic devices.