BTP-eC9 CAS#: 2598965-39-8; 凯望编码 (ChemWhat Code): 1499878

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

Identification

英文名BTP-eC9
IUPAC名称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
分子结构Structure of BTP-eC9 CAS# 2598965-39-8
CAS Registry Number 2598965-39-8
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms2,2′-([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 FormulaC86H94Cl4N8O2S5
Molecular Weight1573.852
InChIInChI=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 KeyPDDSFKXFIQTCTE-ZANQYWCJSA-N
Canonical SMILESCCCCCCCCCc1c(/C=C2C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCC)c(/C=C7C(=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

AppearanceDark blue powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Description (Crystal Phase)
Glass transition temperature
Description (Electrochemical Characteristics)Solvent (Electrochemical Characteristics)Comment (Electrochemical Characteristics)
cyclovoltammetry4potential diagram
acetonitrilepotential diagram; 0.1M tetrabutylammonium hexafluorophosphate
cyclovoltammetrypotential diagram
Description (Electron Binding)
Electronic states
Electronic states

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d1400
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
ATR (attenuated total reflectance), Bands, Spectrum
Near IR (NIR), Spectrumneat (no solvent, solid phase)film
BTP-eC9 CAS#: 2598965-39-8 Device Performance And ConditionDevice performance and condition of BTP-eC9 CAS 2598965-39-8
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
Spectrumfilm
Spectrumchloroform741
Spectrumneat (no solvent, solid phase)film

Route of Synthesis (ROS)

Route of Synthesis (ROS) of BTP-eC9 CAS# 2598965-39-8
Route of Synthesis (ROS) of BTP-eC9 CAS# 2598965-39-8
ConditionsYield
With pyridine In chloroform for 4h; Reflux; Inert atmosphere;93%

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 Weight1573.89
logP30.005
HBA10
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)296.28
Rotatable Bond (RotB)38
Matching Veber Rules0
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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