2,5-Bis(2-octyldodecyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione - ≥98% , CAS No.1351986-34-9

CAS: 1351986-34-9 Cat. No.: B405267 Molecular Weight: 1113.35

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202428
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCCCCCC)CCCCCCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCCCCCC)CCCCCCCCCC
• IUPAC Name: 2,5-bis(2-octyldodecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• InChIKey: OZQFATKGMJQJSF-UHFFFAOYSA-N
• INCHI: 1S/C66H110B2N2O6S2/c1-13-17-21-25-29-31-35-39-43-51(41-37-33-27-23-19-15-3)49-69-59(53-45-47-55(77-53)67-73-63(5,6)64(7,8)74-67)57-58(61(69)71)60(54-46-48-56(78-54)68-75-65(9,10)66(11,12)76-68)70(62(57)72)50-52(42-38-34-28-24-20-16-4)44-40-36-32-30-26-22-18-14-2/h45-48,51-52H,13-44,49-50H2,1-12H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCCCCCC)CCCCCCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCCCCCC)CCCCCCCCCC
• Molecular Weight: 1113.35
• Reaxy-Rn: 22656308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22656308&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: Vinylogous amides Tertiary carboxylic acid amides Pyrrolines Heteroaromatic compounds Dioxaborolanes Boronic acid esters Lactams Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-disubstituted thiophene - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrroline - Tertiary carboxylic acid amide - Vinylogous amide - Boronic acid derivative - Carboxamide group - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - 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

• Melt Point(°C): 168 °C
• Molecular Weight: 1113.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 40
• Exact Mass: 1112.8 Da
• Monoisotopic Mass: 1112.8 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 78
• Formal Charge: 0
• Complexity: 1730.000
• 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

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