6TIC

• CAT Number: M440150
• CAS Number: 2244414-53-5
• Molecular Formula: C94H80N4O2S6
• Molecular Weight: 1490.06
• Purity: 98.0%
• Synonyms: 2,2′- [[6,6,12,12-tetrakis(4-hexylphenyl)-6,12-dihydro-Thieno[2”,3”:4′,5′]thieno[3′,2′:4,5]cyclopenta[1,2-b]thieno[2”’,3”’:4”,5”]thieno[2”,3”:3′,4′]cyclopenta[1′,2′:4,5]thieno[2,3-d]thiophene-2,7-diyl]bis[methylidyne(3-oxo1H-indene-2,1(3H)-diylidene) ]]bis-propanedinitrile, IXIC
• Solubility: Chloroform, chlorobezene
• Appearance: Dark blue powder/crystals
• Storage: Room Temperature (Recommended in a cool and dark place)
• IUPAC Name: 2-[(2E)-2-[[20-[(E)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• InChI: InChI=1S/C94H80N4O2S6/c1-5-9-13-17-25-57-33-41-63(42-34-57)93(64-43-35-58(36-44-64)26-18-14-10-6-2)79-85-75(51-67(101-85)49-73-77(61(53-95)54-96)69-29-21-23-31-71(69)83(73)99)103-87(79)89-81(93)91-92(105-89)82-90(106-91)88-80(86-76(104-88)52-68(102-86)50-74-78(62(55-97)56-98)70-30-22-24-32-72(70)84(74)100)94(82,65-45-37-59(38-46-65)27-19-15-11-7-3)66-47-39-60(40-48-66)28-20-16-12-8-4/h21-24,29-52H,5-20,25-28H2,1-4H3/b73-49+,74-50+
• InChIKey: WFLCAWYQVZEHEO-KQSQOKRMSA-N
• SMILES: CCCCCCC1=CC=C(C=C1)C2(C3=C(SC4=C3SC5=C4C(C6=C5SC7=C6SC(=C7)/C=C8/C(=O)C9=CC=CC=C9C8=C(C#N)C#N)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=C2C2=C(S1)C=C(S2)/C=C1/C(=O)C2=CC=CC=C2C1=C(C#N)C#N)C1=CC=C(C=C1)CCCCCC
• HOMO / LUMO: HOMO = -5.45 eV, LUMO = -3.94 eV

6TIC is a high-performance non-fullerene acceptor (NFA) featuring an A–D–A structure with a fused terthieno[3,2-b]thiophene donor core and two IC terminal units. Compared with 4TIC (IHIC), 6TIC incorporates two outward thieno[3,2-b]thiophene units, enhancing molecular planarity, intermolecular packing, and charge transport. Its thin films exhibit broadened absorption across 600–900 nm with an onset near 905 nm. The material offers higher electron mobility, a slightly smaller bandgap, and a higher HOMO energy level than 4TIC. Ternary polymer solar cells using PBTA-PS with LA1 and 6TIC as acceptors have achieved PCEs of 14.24%, underscoring its excellent optoelectronic performance.