2,5-Bis(2-hexyldecyl)-3,6-di(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione - ≥98% , CAS No.1044598-80-2

CAS: 1044598-80-2 Cat. No.: H290546 Molecular Weight: 749.21

GRADE & PURITY ≥98%

Synonyms

2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole | 2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole | 2,5-Bis(2-hexyldecyl)-3,6-di(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | DPP610 | Pyrrolo[3,4-c]pyrrole-1,4-dione,2,5-bis(2-he

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 5-Di(2-C6C10)-3, 6-di(thiophen-2-yl)-diketopyrrolopyrrole | 2, 5-Di(2-C6C10)-3, 6-di(thiophen-2-yl)-diketopyrrolopyrrole | 2, 5-Bis(2-hexyldecyl)-3, 6-di(2-thienyl)pyrrolo[3, 4-c]pyrrole-1, 4(2H, 5H)-dione | DPP610 | Pyrrolo[3, 4-c]pyrrole-1, 4-dione, 2, 5-bis(2-he

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCC(CCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCC)CCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
• IUPAC Name: 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• InChIKey: ILGXCBVXJXFCGR-UHFFFAOYSA-N
• INCHI: 1S/C46H72N2O2S2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38H,5-24,27-30,35-36H2,1-4H3
• Isomeric SMILES: CCCCCCCCC(CCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCC)CCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
• Molecular Weight: 749.21
• Reaxy-Rn: 15611697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15611697&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Vinylogous amides Thiophenes Tertiary carboxylic acid amides Pyrrolines Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroline - Tertiary carboxylic acid amide - Thiophene - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 749.200 g/mol
• XLogP3: 16.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 30
• Exact Mass: 748.504 Da
• Monoisotopic Mass: 748.504 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1030.000
• 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