DPP812 - ≥98% , CAS No.1267540-02-2

CAS: 1267540-02-2 Cat. No.: O290517 Fórmula: C₅₄H₈₈N₂O₂S₂ Peso molecular: 861.42

GRADE & PURITY ≥98%

Synonyms

2,5-Bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 2,5-dihydro-2,5-bis(2-octyldodecyl)-3,6-di-2-thienyl-pyrrolo[3,4-c]pyrrole-1,4-dione | 2,5-dihydro-2,5-bis(2-octyldode | 2,5-bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)-2,

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2,5-Bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 2,5-dihydro-2,5-bis(2-octyldodecyl)-3,6-di-2-thienyl-pyrrolo[3,4-c]pyrrole-1,4-dione | 2,5-dihydro-2,5-bis(2-octyldode | 2,5-bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)-2,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 528764226
• Sonrisas canónicas: CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
• IUPAC Name: 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• InChIKey: LTFXMPXYDRPSSF-UHFFFAOYSA-N
• INCHI: 1S/C54H88N2O2S2/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3
• Isómeros SMILES: CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
• Peso molecular: 861.42
• Reaxy-Rn: 21295767
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21295767&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Vinylogous amides Thiophenes Tertiary carboxylic acid amides Pyrrolines Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroline - Tertiary carboxylic acid amide - Thiophene - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: light and moisture sensitive
• Peso molecular: 861.400 g/mol
• XLogP3: 20.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 38
• Exact Mass: 860.629 Da
• Monoisotopic Mass: 860.629 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1150.000
• 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