2,5-Bis(2-ethylhexyl)-3-(5-bromo-thiophene-2-yl)-6-(thiophene-2-yl)-pyrrolo[3,4-C]pyrrole-1,4-dione

C₃₀H₃₉BrN₂O₂S₂CAS 1308671-90-0603.68 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Lactam

Properties

Molecular formula: C₃₀H₃₉BrN₂O₂S₂
Molar mass: 603.68 g/mol
Exact mass: 602.1636 Da
logP: 8.81Crippen estimate
Polar surface area: 40.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 14

Identifiers

CAS number

1308671-90-0

SMILES

CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=C(S3)Br)C1=O)C4=CC=CS4

InChIKey

IUJFPKGBQVGKRW-UHFFFAOYSA-N

InChI

InChI=1S/C30H39BrN2O2S2/c1-5-9-12-20(7-3)18-32-27(22-14-11-17-36-22)25-26(30(32)35)28(23-15-16-24(31)37-23)33(29(25)34)19-21(8-4)13-10-6-2/h11,14-17,20-21H,5-10,12-13,18-19H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-(5-Bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione

Work with 2,5-Bis(2-ethylhexyl)-3-(5-bromo-thiophene-2-yl)-6-(thiophene-2-yl)-pyrrolo[3,4-C]pyrrole-1,4-dione

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

3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-C]pyrrole-1,4-dione1000623-95-985 % similar 1,3-Bibromo-5-(2-ethylhexyl)-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione1231160-83-044 % similar Bis(2-ethylhexyl) phthalate117-81-735 % similar 1-(2-Thienyl)-1-butanone5333-83-535 % similar Bis(2-ethylhexyl) terephthalate6422-86-234 % similar N-Octyl bicycloheptene dicarboximide113-48-434 % similar Padimate O21245-02-334 % similar 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-B:4,5-B']dithiophene1089687-05-734 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook