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Molecule

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

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Basic Information

CAS Registry Number
1160823-78-8
Molecular Formula
C32H54O2S2Sn2
Molecular Mass
772.34 g/mol

Identifiers

CAS Registry Number

1160823-78-8

SMILES

CCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1=S=C=C3)=S=C=C2.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[Sn].[Sn]

InChI Key

XXMOZDBOAIICDA-UHFFFAOYSA-N

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;;

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] Systematic Name
  • 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- Synonym
  • 1,1′-[4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane] Synonym
  • 2,6-Bis(trimethyltin)-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene Synonym
  • 4,8-Bis[(2-ethylhexyloxy)]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl bis(trimethylstannane) Synonym
  • 2,6-Di(trimethyltin)-4,8-di((2-ethylhexyl)oxy) benzo[1,2-b;4,5-b0]dithiophene Synonym
  • 2,6-Bis(trimethyltin)-4,8-di(2-ethylhexyloxyl) benzo[1,2-b:4,5-b′]dithiophene Synonym
  • 2,6-Bis(trimethylstannyl)-4,8-bis(2-ethylhexyl)oxybenzo[1,2-b:4,5-b′]dithiophene Synonym
  • 2,6-Bis(trimethyltin)-4,8-diethylhexyloxybenzo[1,2-b;3,4-b]dithiophene Synonym
  • 1,1′-[4,8-Bis(ethylhexyloxy)benzo[1,2-b:4,5b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane] Synonym
  • 4,8-Bis(2-ethylhexyloxy)-2,6-bis(trimethylstannyl)thieno[2,3-f]benzothiophene Synonym
  • [4,8-Bis(2-ethylhexoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane Synonym

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
776.354 g/mol chempirical lib
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
9.6411 RDKit
Molar Refractivity 185.83199999999934 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5 RDKit
Exact Mass 772.338 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 772.34 g/mol. Edit any field — others recompute live.

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