3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-C]pyrrole-1,4-dione

C₃₀H₃₈Br₂N₂O₂S₂CAS 1000623-95-9682.57 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Lactam

Properties

Molecular formula: C₃₀H₃₈Br₂N₂O₂S₂
Molar mass: 682.57 g/mol
Exact mass: 680.0741 Da
logP: 9.57Crippen estimate
Polar surface area: 40.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 14

Identifiers

CAS number

1000623-95-9

SMILES

CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br

InChIKey

JVVGLKKTAZYUQU-UHFFFAOYSA-N

InChI

InChI=1S/C30H38Br2N2O2S2/c1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

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Names and synonyms

1 names

3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Work with 3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[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

2,5-Bis(2-ethylhexyl)-3-(5-bromo-thiophene-2-yl)-6-(thiophene-2-yl)-pyrrolo[3,4-C]pyrrole-1,4-dione1308671-90-085 % similar 1,3-Bibromo-5-(2-ethylhexyl)-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione1231160-83-050 % similar Bis(2-ethylhexyl) terephthalate6422-86-239 % similar N-Octyl bicycloheptene dicarboximide113-48-439 % similar Padimate O21245-02-339 % similar 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-B:4,5-B']dithiophene1089687-05-738 % similar 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-B:3,4-B′]dithiophene365547-21-338 % similar Bis(2-ethylhexyl) phthalate117-81-738 % similar

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

Elsewhere

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