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

Properties

Molecular formula: C₂₅H₃₆Br₂S₂
Molar mass: 560.49 g/mol
Exact mass: 558.0625 Da
logP: 10.81Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 12

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

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 3-(2-Ethylhexyl)thiophene121134-38-137 % similar 1,3-Bibromo-5-(2-ethylhexyl)-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione1231160-83-036 % similar 2,5-Dibromo-3-butylthiophene116971-10-936 % similar 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-B:4,5-B′]dithiophene1160823-77-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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