3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione - ≥98% , CAS No.1260685-63-9

CAS: 1260685-63-9 Cat. No.: B290466 Molecular Weight: 1019.21 EC Number: 891-318-6

GRADE & PURITY ≥98%

Synonyms

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione | 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyl-1-dodecyl)pyrrolo[3,4-c]pyrrole-1,4-dione | 3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

1, 4-bis(5-bromothiophen-2-yl)-2, 5-bis(2-octyldodecyl)pyrrolo[3, 4-c]pyrrole-3, 6-dione | 3, 6-bis(5-bromothiophen-2-yl)-2, 5-bis(2-octyl-1-dodecyl)pyrrolo[3, 4-c]pyrrole-1, 4-dione | 3, 6-Bis(5-bromothiophen-2-yl)-2, 5-bis(2-octyldodecyl)pyrrolo[3, 4-c]pyrrole-1, 4

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: CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)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-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• InChIKey: MULORLONPRJAON-UHFFFAOYSA-N
• INCHI: 1S/C54H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3
• Isomeric SMILES: CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
• Molecular Weight: 1019.21
• Reaxy-Rn: 21295768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21295768&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: Aryl bromides Vinylogous amides Tertiary carboxylic acid amides Pyrrolines Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-disubstituted thiophene - Aryl bromide - Aryl halide - Heteroaromatic compound - Pyrroline - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen 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 and moisture sensitive
• Molecular Weight: 1019.200 g/mol
• XLogP3: 22.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 38
• Exact Mass: 1018.45 Da
• Monoisotopic Mass: 1016.45 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1220.000
• 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