BTP-eC9 CAS#: 2598965-39-8; ChemWhat Code: 1499878
Identification
| Product Name | BTP-eC9 |
| IUPAC Name | 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile |
| Molecular Structure |  |
| CAS Registry Number | 2598965-39-8 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 2,2′-([12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro[1,2,5]thiadiazolo[3,4-e]thieno[2′,3′:4,5]thieno[3,2-b]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]indol-2,10-diyl]bis{(Z)methylyliden[( 2Z)-5,6-dichlor-3-oxo-1H-inden-2,1(3H)-diyliden]})dimalononitril [IUPAC name – generated by ACD/Name] 2,2′-([12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro[1,2,5]thiadiazolo[3,4-e]thieno[2′,3′:4,5]thieno[3,2-b]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]indole-2,10-diyl]bis{(Z)methylylidene [(2Z)-5,6-dichloro-3-oxo-1H-indene-2,1(3H)-diylidene]})dimalononitrile [IUPAC name – generated by ACD/Name] 2,2′-([12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro[1,2,5]thiadiazolo[3,4-e]thiéno[2′,3′:4,5]thiéno[3,2-b]thiéno[2″,3″:4′,5′]thiéno[2′,3′:4,5]pyrrolo[3,2-g]indole-2,10-diyl]bis{(Z)méthylylidène [(2Z)-5,6-dichloro-3-oxo-1H-indène-2,1(3H)-diylidène]})dimalononitrile [French] [IUPAC name – generated by ACD/Name] Propanedinitrile, 2,2′-[[12,13-bis(2-butyloctyl)-12,13-dihydro-3,9-dinonyl[1,2,5]thiadiazolo[3,4-e]thieno[2′,3′:4,5]thieno[3,2-b]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]indole-2,10-diyl]bi s[(Z)methylidyne[(2Z)-5,6-dichloro-3-oxo-1H-indene-2,1(3H)-diylidene]]]bis- [Index name – generated by ACD/Name] 2,2′-(((12,13-Bis(2-butyloctyl)-3,9-dinonyl-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-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile BTP-eC9 TTBT-eC9 |
| Molecular Formula | C86H94Cl4N8O2S5 |
| Molecular Weight | 1573.852 |
| InChI | InChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44- |
| InChI Key | PDDSFKXFIQTCTE-ZANQYWCJSA-N |
| Canonical SMILES | CCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21 |
| Patent Information |
| No data available |
Physical Data
| Appearance | Dark blue powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Description (Crystal Phase) |
| Glass transition temperature |
| Description (Electrochemical Characteristics) | Solvent (Electrochemical Characteristics) | Comment (Electrochemical Characteristics) |
| cyclovoltammetry | 4 | potential diagram |
| acetonitrile | potential diagram; 0.1M tetrabutylammonium hexafluorophosphate | |
| cyclovoltammetry | potential diagram |
| Description (Electron Binding) |
| Electronic states |
| Electronic states |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands, Spectrum | ||
| Near IR (NIR), Spectrum | neat (no solvent, solid phase) | film |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | |||
| in the presence of additive(s), Spectrum | |||
| Spectrum | film | ||
| Spectrum | chloroform | 741 | |
| Spectrum | neat (no solvent, solid phase) | film |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine In chloroform for 4h; Reflux; Inert atmosphere; | 93% |
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 | 1573.89 |
| logP | 30.005 |
| HBA | 10 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 296.28 |
| Rotatable Bond (RotB) | 38 |
| Matching Veber Rules | 0 |
| Use Pattern |
| BTP-eC9 is a high-performance non-fullerene electron acceptor (NFA) widely used in the field of organic photovoltaics (OPVs). |
| Organic Solar Cells (OSCs): Used as an electron acceptor material to improve charge separation, electron transport, and power conversion efficiency in high-performance organic solar cells. |
| Polymer Solar Cells (PSCs): Commonly paired with polymer donor materials (such as PM6) to fabricate high-efficiency bulk heterojunction (BHJ) solar cells. |
| Organic Semiconductor Research: Utilized in the development of organic semiconductors for studying charge transport, energy level engineering, and molecular packing. |
| Optoelectronic Devices: Suitable for research on photodetectors, flexible electronic devices, and other organic optoelectronic applications. |
| Photovoltaic Materials Development: Used in the design and optimization of next-generation non-fullerene acceptors and high-efficiency photovoltaic materials for academic and industrial R&D. |
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| WatsonChem Advanced Chemical Materials | https://www.watsonchem.com/ |
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