3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione - ≥98% , CAS No.1224709-68-5

CAS: 1224709-68-5 Cat. No.: B290514 Molecular Weight: 794.79 EC Number: 890-918-5

GRADE & PURITY ≥98%

Synonyms

DPP(c)\\iC12 | SCHEMBL2457751 | 2,5-Di(2-butyloctyl)-3,6-di(5-bromo-2-thienyl)pyrrolo[3,4-c]pyrrole-1,4-dione | 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione | Pyrrolo[3,4-c]pyrrole-1,4-dione,3,6-bis(5-brom

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DPP(c)\\iC12 | SCHEMBL2457751 | 2, 5-Di(2-butyloctyl)-3, 6-di(5-bromo-2-thienyl)pyrrolo[3, 4-c]pyrrole-1, 4-dione | 3, 6-bis(5-bromothiophen-2-yl)-2, 5-bis(2-butyloctyl)-2, 5-dihydropyrrolo[3, 4-c]pyrrole-1, 4-dione | Pyrrolo[3, 4-c]pyrrole-1, 4-dione, 3, 6-bis(5-brom

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
• IUPAC Name: 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• InChIKey: JLJXFNQGQGQPQC-UHFFFAOYSA-N
• INCHI: 1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3
• Isomeric SMILES: CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
• Molecular Weight: 794.79
• Reaxy-Rn: 22833510
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22833510&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: N-acyl amines Vinylogous amides Tertiary carboxylic acid amides Pyrrolines Heteroaromatic compounds Thioenol ethers Lactams Vinyl bromides Sulfenyl compounds Bromoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-disubstituted thiophene - N-acyl-amine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrroline - Thioenolether - Lactam - Carboxamide group - Azacycle - Bromoalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl bromide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 794.800 g/mol
• XLogP3: 14.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 22
• Exact Mass: 794.197 Da
• Monoisotopic Mass: 792.199 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 983.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1