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Molecule
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
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Basic Information
- CAS Registry Number
- 365547-21-3
- Molecular Formula
- C25H36Br2S2
- Molecular Mass
- 560.51 g/mol
Identifiers
CAS Registry Number
365547-21-3
SMILES
CCCCC(CC)CC1(CC(CC)CCCC)c2cc(Br)sc2-c2sc(Br)cc21
InChI Key
NEQRAFHWWLGKEJ-UHFFFAOYSA-N
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
Names and Synonyms
- 2,6-Dibromo-4,4-Bis(2-Ethylhexyl)-4H-Cyclopenta[2,1-B:3,4-B′]Dithiophene Systematic Name
- 4H-Cyclopenta[2,1-b:3,4-b′]dithiophene, 2,6-dibromo-4,4-bis(2-ethylhexyl)- Synonym
- 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene Synonym
- 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1b:3,4-b′]dithiophene Synonym
- 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[1,2-b:5,4-b′]dithiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.51 g/mol | CAS Common Chemistry |
| 560.505 g/mol | RDKit | |
| 564.277 g/mol | chempirical lib | |
| 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 |
| 10.8141 | RDKit | |
| Molar Refractivity | 139.65799999999993 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 558.0625173520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 560.51 g/mol. Edit any field — others recompute live.
