2,5-Bis(2-ethylhexyl)-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 - ≥96% , CAS No.1269004-46-7

CAS: 1269004-46-7 Cat. No.: E290864 Molecular Weight: 776.71

GRADE & PURITY ≥96%

Synonyms

2,5-Bis(2-ethylhexyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione | 2,5-bis(2-ethylhexyl)-3,6-bis(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]p

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2, 5-Bis(2-ethylhexyl)-3, 6-bis[5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)thiophen-2-yl]-2, 5-dihydropyrrolo[3, 4-c]pyrrole-1, 4-dione | 2, 5-bis(2-ethylhexyl)-3, 6-bis(5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)thiophen-2-yl)-2, 5-dihydropyrrolo[3, 4-c]p

Specifications & Purity

≥96%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CC)CCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CC)CCCC
• IUPAC Name: 2,5-bis(2-ethylhexyl)-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: DMWRDBVIELOJDX-UHFFFAOYSA-N
• INCHI: 1S/C42H62B2N2O6S2/c1-13-17-19-27(15-3)25-45-35(29-21-23-31(53-29)43-49-39(5,6)40(7,8)50-43)33-34(37(45)47)36(46(38(33)48)26-28(16-4)20-18-14-2)30-22-24-32(54-30)44-51-41(9,10)42(11,12)52-44/h21-24,27-28H,13-20,25-26H2,1-12H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CC)CCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CC)CCCC
• Molecular Weight: 776.71
• Reaxy-Rn: 21431639
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21431639&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 Boronic acid esters Dioxaborolanes Heteroaromatic compounds Lactams Azacyclic compounds Oxacyclic compounds Organic metalloid salts Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organometalloid compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-disubstituted thiophene - Boronic acid ester - 1,3,2-dioxaborolane - Pyrroline - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Boronic acid derivative - Lactam - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organonitrogen compound - Organic metalloid moeity - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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: 776.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 776.424 Da
• Monoisotopic Mass: 776.424 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1340.000
• 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

XLogP3