Y12 (BTP-4F-12) CAS#: 2389125-23-7; 凯望编码 (ChemWhat Code): 1499864

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

Identification

英文名Y12 (BTP-4F-12)
IUPAC名称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
分子结构Structure of Y12 (BTP-4F-12) CAS 2389125-23-7
CAS Registry Number 2389125-23-7
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
SynonymsY6BO
Molecular FormulaC88H98F4N8O2S5
Molecular Weight1536.098
InChIInChI=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 KeyOMTZIDGQFHVACW-MRCAHAJBSA-N
Canonical SMILESCCCCCCCCCCCc1c(/C=C2C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(C(CCCC)CCCCCC)c4c3n(C(CCCC)CCCCCC)c21
Patent Information
Patent IDTitlePublication Date
TWI758955Seven-membered thick ring compounds, electron acceptor material mixtures and preparation methods thereof and organic photovoltaic cells2022

Physical Data

AppearanceDark blue powder/crystals
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo 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, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1101
Y12 (BTP-4F-12) CAS#: 2389125-23-7 NMRHNMR of Y12 (BTP-4F-12) CAS 2389125-23-7HNMR1 of Y12 (BTP-4F-12) CAS 2389125-23-7HNMR2 of Y12 (BTP-4F-12) CAS 2389125-23-7HNMR3 of Y12 (BTP-4F-12) CAS 2389125-23-7
Y12 (BTP-4F-12) CAS#: 2389125-23-7 qNMRqNMR of Y12 (BTP-4F-12) CAS 2389125-23-7qNMR1 of Y12 (BTP-4F-12) CAS 2389125-23-7qNMR2 of Y12 (BTP-4F-12) CAS 2389125-23-7qNMR3 of Y12 (BTP-4F-12) CAS 2389125-23-7qNMR4 of Y12 (BTP-4F-12) CAS 2389125-23-7
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
Spectrum812
Spectrum
Spectrumchloroform
Spectrumfilm
chloroform732

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Y12 (BTP-4F-12) CAS# 2389125-23-7
https://www.chemwhat.com/wp-content/uploads/2026/08/Route-of-Synthesis-ROS-of-Y12-BTP-4F-12-CAS-2389125-23-7.png
ConditionsYield
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 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 Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight1564.18
logP30.437
HBA10
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)306.14
Rotatable Bond (RotB)42
Matching Veber Rules0
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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