Y6(BTPTT-4F) CAS#: 2304444-49-1; ChemWhat Code: 1491309
Identification
| Product Name | Y6(BTPTT-4F) CAS#: 2304444-49-1 |
| IUPAC Name | 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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 | 2304444-49-1 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | PM378; Y6; 2,2′-((2Z,2’Z)-((12,13-bis(2-ethylhexyl)-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-2,10-diyl)bis(methanylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-inde;Y6(BTPTT-4F); Propanedinitrile,2,2′-[[12,13-bis(2-ethylhexyl)-12,13-dihydro-3,9-diundecylbisthieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-e:2′,3′-g][2,1,3]benzothiadiazole-2,10-diyl]bis[methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis-; Y6-EH-4F; 2,2′-[[12,13-Bis(2-ethylhexyl)-12,13-dihydro-3,9-diundecylbisthieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-e:2′,3′-g][2,1,3]benzothiadiazole-2,10-diyl]bis[methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile; Y6(Y6-EH-4F) |
| Molecular Formula | C82H86F4N8O2S5 |
| Molecular Weight | 1451.94 |
| InChI | InChI=1S/C82H86F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-26-24-22-20-18-14-8-2)64(98-82(74)78)40-58-66(50(43-89)44-90)54-36-60(84)62(86)38-56(54)76(58)96/h35-40,47-48H,7-34,45-46H2,1-6H3 |
| InChI Key | XJRVXAOYOOOQLU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)C=C9C(=C(C#N)C#N)C1=CC(=C(C=C1C9=O)F)F)CC(CC)CCCC)CC(CC)CCCC)C=C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F |
| 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 | Powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 295.13 |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 1.12 | -173.16 | crystallographic |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | 1-phenylbutan-1,3-dione |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| NOESY (Nuclear Overhauser Enhanced Spectroscopy), Spectrum | 1H, 1H | chloroform-d1 | 500 |
| Solid state NMR, MAS (Magic-Angle Spinning), Spectrum |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Near IR (NIR), Spectrum | potassium bromide |
| Near IR (NIR), Spectrum | methanol |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | neat (no solvent) | film |
| Spectrum | toluene | |
| Band assignment, Spectrum | film |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine In chloroform for 12h; Inert atmosphere; Reflux; | 65% |
| With pyridine | 64% |
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 | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 1451.96 |
| logP | 25.885 |
| HBA | 10 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 306.14 |
| Rotatable Bond (RotB) | 34 |
| Matching Veber Rules | 0 |
| Use Pattern |
| Non-fullerene Acceptor (NFA) |
| Y6 is a very important non-fullerene small molecule acceptor material in recent years, with a wide absorption spectrum and low bandgap characteristics. It is often used in combination with donor polymers (such as PM6) to prepare high-efficiency organic solar cells. |
| Improve the photoelectric conversion efficiency (PCE) |
| It has achieved an efficiency of over 17% or even over 18%, and is one of the core materials in the research of high-performance OPV devices. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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