2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene

C25H36Br2S2CAS 365547-21-3560.49 g/mol

Open in Covalent MOL file
BrSSBr
Aryl halide

Properties

Molecular formula
C25H36Br2S2
Molar mass
560.49 g/mol
Exact mass
558.0625 Da
logP
10.81Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
12

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
365547-21-3
SMILES
CCCCC(CC)CC1(CC(CC)CCCC)c2cc(Br)sc2-c2sc(Br)cc21
InChIKey
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

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Names and synonyms

3 names
  • 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[2,1b:3,4-b′]dithiophene
  • 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[1,2-b:5,4-b′]dithiophene

Work with 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4-Di(2-ethylhexyl)-4H-cyclopenta[2,1-B:3,4-B]dithiophene365547-20-258 % similar 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-B:4,5-B']dithiophene1089687-05-757 % similar 2,6-Dibromo-4,8-bis[(2-ethylhexyl)oxy]-benzo[1,2-B:4,5-B']dithiophene1226782-13-353 % similar 3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-C]pyrrole-1,4-dione1000623-95-938 % similar 2-Ethylhexyl bromide18908-66-238 % similar 1,1′-[4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]1160823-78-838 % similar 1-Bromo-3-ethylheptane227953-67-537 % similar 3-(2-Ethylhexyl)thiophene121134-38-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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