Y6(BTPTT-4F) CAS#: 2304444-49-1; 凯望编码 (ChemWhat Code): 1491309

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Y6(BTPTT-4F) CAS#: 2304444-49-1
IUPAC Name2-[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
分子结构Structure of Y6(BTPTT-4F) CAS 2304444-49-1
CAS编号 2304444-49-1
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
别名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)
分子式C82H86F4N8O2S5
分子量1451.94
InChIInChI=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 KeyXJRVXAOYOOOQLU-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCC1=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 IDTitlePublication Date
TWI758955Seven-membered thick ring compounds, electron acceptor material mixtures and preparation methods thereof and organic photovoltaic cells2022

Physical Data

AppearancePowder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
295.13
Density, g·cm-3Measurement Temperature, °CType (Density)
1.12-173.16crystallographic
Description (Association (MCS))Partner (Association (MCS))
Association with compound1-phenylbutan-1,3-dione

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Spectrum1Hchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d1500
NOESY (Nuclear Overhauser Enhanced Spectroscopy), Spectrum1H, 1Hchloroform-d1500
Solid state NMR, MAS (Magic-Angle Spinning), Spectrum
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Near IR (NIR), Spectrumpotassium bromide
Near IR (NIR), Spectrummethanol
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)
Spectrumneat (no solvent)
film
Spectrumtoluene
Band assignment, Spectrumfilm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Y6(BTPTT-4F) CAS# 2304444-49-1
Route of Synthesis (ROS) of Y6(BTPTT-4F) CAS# 2304444-49-1
ConditionsYield
With pyridine In chloroform for 12h; Inert atmosphere; Reflux;65%
With pyridine64%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量1451.96
logP25.885
HBA10
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)306.14
Rotatable Bond (RotB)34
Matching Veber Rules0
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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