![structure of 3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dione](https://molwiki.oss-cn-hongkong.aliyuncs.com/structure/98/1000623-98-2.svg)
3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dione
CAS No.:
1000623-98-2
M. Wt:
906.99800
M. Fa:
C46H70Br2N2O2S2
InChI Key:
MNALLGNMYJQSHP-UHFFFAOYSA-N
Appearance:
Red Solid
Names and Identifiers of 1000623-98-2
CAS Number |
1000623-98-2 |
|---|---|
IUPAC Name |
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione |
InChI |
InChI=1S/C46H70Br2N2O2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3 |
InChIKey |
MNALLGNMYJQSHP-UHFFFAOYSA-N |
Canonical SMILES |
CCCCCCCCC(CCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCC)CCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br |
Physical and chemical properties of 1000623-98-2
Acidity coefficient |
-5.29±0.60(Predicted) |
|---|---|
Boiling Point |
865.4±65.0 °C(Predicted) |
Density |
1.24±0.1 g/cm3(Predicted) |
Exact Mass |
904.32500 |
LogP |
16.20900 |
Melting Point |
110-115°C |
Molecular Formula |
C46H70Br2N2O2S2 |
Molecular Weight |
906.99800 |
Odor |
Dark red/purple solid |
PSA |
100.48000 |
Storage condition |
Keep in dark place,Inert atmosphere,Room temperature |
Safety Information of 1000623-98-2
Applications of 1000623-98-2
3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dione has several notable applications:
- Organic Photovoltaics: Due to its electronic properties and stability, it is used in organic solar cells where it can function as an electron donor or acceptor.
- Organic Light Emitting Diodes (OLEDs): The compound's luminescent properties make it suitable for use in OLED technology.
- Sensors: Its ability to interact with various analytes allows for application in sensor technologies.
Interaction Studies of 1000623-98-2
Interaction studies involving 3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dione focus on its behavior in various environments and with different substrates. These studies help understand how the compound interacts with light (photonic interactions) and other chemical species (reactivity).
Similar Compounds: ComparisonSeveral compounds share structural similarities with 3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dione. Here are some notable examples:
| Compound Name | Molecular Formula | Key Features |
|---|---|---|
| 3,6-Bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-1,4-dione | C26H30Br2N2O2S | Lacks hexyldecyl groups; shorter alkyl chains |
| 3-(5-Bromothiophen-2-yl)-6-(thiophen-3-yl)pyrrolo[3,4-c]pyrrole | C20H14BrN | Simpler structure; fewer substituents |
| 3-(Thien-2-yl)-6-(thien-3-yl)pyrrolo[3,4-c]pyrrole | C18H14N | No bromination; purely thiophene substituents |
Physical sample testing spectrum (NMR) of 1000623-98-2
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