Y12 (BTP-4F-12) CAS#: 2389125-23-7; ChemWhat Code: 1499864
Identification
| Product Name | Y12 (BTP-4F-12) |
| IUPAC Name | 2-[(2Z)-2-[[23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-di(undecan-5-yl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile |
| Molecular Structure |  |
| CAS Registry Number | 2389125-23-7 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | Y6BO |
| Molecular Formula | C88H98F4N8O2S5 |
| Molecular Weight | 1536.098 |
| InChI | InChI=1S/C88H98F4N8O2S5/c1-7-13-19-23-25-27-29-31-35-41-57-69(47-63-71(53(49-93)50-94)59-43-65(89)67(91)45-61(59)81(63)101)103-87-79-85(105-83(57)87)73-75-76(98-107-97-75)74-78(77(73)99(79)55(37-17-11-5)39-33-21-15-9-3)100(56(38-18-12-6)40-34-22-16-10-4)80-86(74)106-84-58(42-36-32-30-28-26-24-20-14-8-2)70(104-88(80)84)48-64-72(54(51-95)52-96)60-44-66(90)68(92)46-62(60)82(64)102/h43-48,55-56H,7-42H2,1-6H3/b63-47-,64-48- |
| InChI Key | OMTZIDGQFHVACW-MRCAHAJBSA-N |
| Canonical SMILES | CCCCCCCCCCCc1c(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(C(CCCC)CCCCCC)c4c3n(C(CCCC)CCCCCC)c21 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| TWI758955 | Seven-membered thick ring compounds, electron acceptor material mixtures and preparation methods thereof and organic photovoltaic cells | 2022 |
Physical Data
| Appearance | Dark blue powder/crystals |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 269.1 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Y12 (BTP-4F-12) CAS#: 2389125-23-7 NMR |     |
| Y12 (BTP-4F-12) CAS#: 2389125-23-7 qNMR |      |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Spectrum, Bands |
| Description (Mass Spectrometry) |
| spectrum, time-of-flight mass spectra (TOFMS), MALDI (Matrix assisted laser desorption ionization) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | 812 | ||
| Spectrum | |||
| Spectrum | chloroform | ||
| Spectrum | film | ||
| chloroform | 732 |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 3-(iodomethyl)heptane; 2-butyloctyl iodide; 3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 3h; Stage #2: N,N-dimethyl-formamide With trichlorophosphate In 1,2-dichloro-ethane for 2h; Cooling with ice; Reflux; Stage #3: 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile With pyridine In chloroform for 16h; Reflux; Inert atmosphere; Overall yield = 93 percent; Overall yield = 650 mg; | A 19.71 %Chromat. B 28.17 %Chromat. C 52 %Chromat. |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 1564.18 |
| logP | 30.437 |
| HBA | 10 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 306.14 |
| Rotatable Bond (RotB) | 42 |
| Matching Veber Rules | 0 |
| Use Pattern |
| Y12 (BTP-4F-12) is a high-performance non-fullerene acceptor featuring high photovoltaic efficiency, excellent electron transport, superior film-forming properties, and environmentally friendly processing compatibility, making it an ideal material for high-efficiency organic solar cells, flexible photovoltaic devices, and advanced organic semiconductor research. |
| Organic Solar Cells (OSCs): Used as an electron acceptor material in combination with donor polymers (e.g., PM6) to fabricate high-efficiency organic solar cells. |
| Flexible Photovoltaic Devices: Suitable for the development of flexible, lightweight, and semi-transparent solar cells. |
| Organic Semiconductor Research: Widely used in studies of charge transport, exciton dissociation, energy level alignment, and thin-film morphology. |
| Advanced Energy Materials: Applied in the research and development of next-generation photovoltaic materials at universities, research institutes, and industrial R&D laboratories. |
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