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1,1′-[4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene-2,6-Diyl]Bis[1,1,1-Trimethylstannane]
CAS: 1160823-78-8 | C32H54O2S2Sn2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1160823-78-8
Molecular Formula:
C32H54O2S2Sn2
Molecular Mass:
772.34 g/mol
Names and Synonyms:
1,1′-[4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene-2,6-Diyl]Bis[1,1,1-Trimethylstannane]
Stannane, 1,1′-[4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl]bis[1,1,1-trimethyl-
1,1′-[4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
2,6-Bis(trimethyltin)-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene
4,8-Bis[(2-ethylhexyloxy)]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl bis(trimethylstannane)
2,6-Di(trimethyltin)-4,8-di((2-ethylhexyl)oxy) benzo[1,2-b;4,5-b0]dithiophene
2,6-Bis(trimethyltin)-4,8-di(2-ethylhexyloxyl) benzo[1,2-b:4,5-b′]dithiophene
2,6-Bis(trimethylstannyl)-4,8-bis(2-ethylhexyl)oxybenzo[1,2-b:4,5-b′]dithiophene
2,6-Bis(trimethyltin)-4,8-diethylhexyloxybenzo[1,2-b;3,4-b]dithiophene
1,1′-[4,8-Bis(ethylhexyloxy)benzo[1,2-b:4,5b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
4,8-Bis(2-ethylhexyloxy)-2,6-bis(trimethylstannyl)thieno[2,3-f]benzothiophene
[4,8-Bis(2-ethylhexoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
Identifiers:
SMILES:
CCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1=S=C=C3)=S=C=C2.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[Sn].[Sn]
InChI:
InChI=1S/C26H36O2S2.6CH3.2Sn/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
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 |
|---|
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 | 772.34 g/mol | CAS Common Chemistry |
| 772.3380000000003 g/mol | RDKit | |
| 774.160912368 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=2SC(=CC2C(OCC(CC)CCCC)=C3SC(=CC13)[Sn](C)(C)C)[Sn](C)(C)C)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H36O2S2.6CH3.2Sn/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;; | CAS Common Chemistry |
| InChI Key | InChIKey=XXMOZDBOAIICDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane] | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 9.64112 | RDKit |
| Molar Refractivity | 185.83199999999934 | RDKit |
