Description

6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene-2,8-bis(trimethylstannane) (CAS: 1420071-65-3) is a high-purity, organotin-based conjugated small molecule with the molecular formula C₇₄H₉₀S₄Sn₂. This compound features a complex fused-ring dithieno-indacenodithiophene (IDT) core functionalized with four hexylphenyl groups and two trimethylstannyl moieties, enabling precise tuning of optoelectronic properties. Its extended π-conjugation and electron-rich structure make it ideal for advanced organic semiconductor applications. Supplied as a stable solid under inert conditions, it is rigorously characterized by NMR, HPLC, and elemental analysis to ensure ≥95% purity. Compatible with solution-processing techniques like spin-coating and inkjet printing, it is a critical building block for organic photovoltaics (OPVs), perovskite solar cells, and OFETs.

Properties

• CAS Number: 1420071-65-3
• Complexity: 1680
• IUPAC Name: trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-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]stannane
• InChI: InChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
• InChI Key: QRWSTAOYBPOUGC-UHFFFAOYSA-N
• Exact Mass: 1344.39635
• Molecular Formula: C74H90S4Sn2
• Molecular Weight: 1345.2
• SMILES: CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)[Sn](C)(C)C)C(C7=C4SC8=C7SC(=C8)[Sn](C)(C)C)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
• Topological: 113
• Monoisotopic Mass: 1346.39694
• Synonyms: 1420071-65-3, 6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno(2,3-d:2′,3′-d’)-s-indaceno(1,2-b:5,6-b’)dithiophene-2,8-bis(trimethylstannane), 6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene-2,8-bis(trimethylstannane), 890-449-6, BT-IDT-nC6, 1,1′-[6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene-2,8-diyl]bis[1,1,1-trimethylstannane], 6,6,12,12-tetrakis(4-hexylphenyl)-s-indacenodithieno[3,2-b]thiophene-bis(trimethylstannane)

Application

This stannylated IDT derivative serves as a key electron-donor material in bulk heterojunction organic solar cells, enabling high open-circuit voltages (V_OC) due to its deep HOMO level. The hexylphenyl side chains enhance solubility for processing in non-halogenated solvents while maintaining crystalline domains for charge transport. Its bis(trimethylstannane) functionality allows direct Stille coupling polymerization with electron-accepting monomers to synthesize low-bandgap polymers. Researchers also utilize it as a small-molecule dopant in perovskite solar cells to passivate defects and improve hole extraction at interfaces.

Safety and Hazards

GHS Hazard Statements

• H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
• H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
• H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 2 (100%)
• Acute Tox. 1 (100%)
• Acute Tox. 2 (100%)
• Aquatic Acute 1 (100%)
• Aquatic Chronic 1 (100%)

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