4,4-Dioctyl-4H-silolo[3,2-B:4,5-B']dithiophene
Properties
- Molecular formula
- C24H38S2Si
- Molar mass
- 418.77 g/mol
- Exact mass
- 418.2184 Da
- logP
- 8.07Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 14
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1160106-12-6SMILES
CCCCCCCC[Si]1(C2=C(C3=C1C=CS3)SC=C2)CCCCCCCCInChIKey
AUESHXZKMJNIJC-UHFFFAOYSA-NInChI
InChI=1S/C24H38S2Si/c1-3-5-7-9-11-13-19-27(20-14-12-10-8-6-4-2)21-15-17-25-23(21)24-22(27)16-18-26-24/h15-18H,3-14,19-20H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.54 (m, J = 4.9 Hz, 2H), 7.51 (m, J = 4.9 Hz, 2H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.22 (m, J = 7.0 Hz, 4H), 0.86 (t, J = 7.0 Hz, 6H), 0.50 (t, J = 7.0 Hz, 4H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.5, 137.8, 132.7, 125.4, 32.5, 31.5, 30.0, 30.0, 25.1, 23.1, 16.3, 14.0.[M + H]+
[M + H]+ Calcd for C24H39S2Si 419.2257[M + Na]+
[M + Na]+ Calcd for C24H38NaS2Si 441.2076[M − H]−
[M − H]− Calcd for C24H37S2Si 417.2111Elemental analysis
Anal. Calcd for C24H38S2Si: C, 68.84; H, 9.15; S, 15.31.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 4,4-Dioctyl-4H-silolo[3,2-B:4,5-B']dithiophene
Similar compounds
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2-Bromo-3-hexylthiophene69249-61-240 % similar
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Tanimoto similarity of circular fingerprints over the whole catalogue.