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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%, high purity , CAS No.1269004-46-7
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%, high purity , CAS No.1269004-46-7
Discover 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 by Aladdin Scientific in >96% for only $470.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1269004-46-7 | 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 | Pyrrolo[3,4-c]pyrrole-1,4-dione, 2,5-bis(2-ethylhexyl)-2,5-dihydro-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxabor
Specifications & Purity
≥96%
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
DMWRDBVIELOJDX-UHFFFAOYSA-N
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
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
Reaxy-Rn
21431639
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21431639&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
776.700 g/mol
XLogP3
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
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