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2,6-Dibromo-4,4-Bis(2-Ethylhexyl)-4H-Cyclopenta[2,1-B:3,4-B′]Dithiophene
CAS: 365547-21-3 | C25H36Br2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
365547-21-3
Molecular Formula:
C25H36Br2S2
Molecular Mass:
560.51 g/mol
Names and Synonyms:
2,6-Dibromo-4,4-Bis(2-Ethylhexyl)-4H-Cyclopenta[2,1-B:3,4-B′]Dithiophene
4H-Cyclopenta[2,1-b:3,4-b′]dithiophene, 2,6-dibromo-4,4-bis(2-ethylhexyl)-
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1b:3,4-b′]dithiophene
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[1,2-b:5,4-b′]dithiophene
Identifiers:
SMILES:
CCCCC(CC)CC1(CC(CC)CCCC)c2cc(Br)sc2-c2sc(Br)cc21
InChI:
InChI=1S/C25H36Br2S2/c1-5-9-11-17(7-3)15-25(16-18(8-4)12-10-6-2)19-13-21(26)28-23(19)24-20(25)14-22(27)29-24/h13-14,17-18H,5-12,15-16H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.51 g/mol | CAS Common Chemistry |
| 560.505 g/mol | RDKit | |
| 558.0625173520001 g/mol | RDKit | |
| Canonical SMILES | BrC=1SC=2C=3SC(Br)=CC3C(C2C1)(CC(CC)CCCC)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H36Br2S2/c1-5-9-11-17(7-3)15-25(16-18(8-4)12-10-6-2)19-13-21(26)28-23(19)24-20(25)14-22(27)29-24/h13-14,17-18H,5-12,15-16H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEQRAFHWWLGKEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.81409999999999 | RDKit |
| Molar Refractivity | 139.65799999999993 | RDKit |
