9-(9-Heptadecanyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole - ≥97% , CAS No.958261-51-3

CAS: 958261-51-3 Cat. No.: H156943 Molecular Weight: 657.59 EC Number: 896-918-1

GRADE & PURITY ≥97%

Synonyms

DS-6908 | SCHEMBL2726948 | YSCH0244 | XMKFCPVHTTWWCK-UHFFFAOYSA-N | 9-(9-Heptadecanyl)-9H-carbazole-2,7-diboronic acid bis(pinacol) ester, 97% | C41H65B2NO4 | FT-0755823 | AC-33720 | SB66358 | 9-(1-Octylnonyl)carbazole-2,7-bis(boronic acid pinacol ester)

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

9-(9-Heptadecanyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is used in the formation of low band gap semiconducting materials for low cost plastic solar cells.

Application

9-(9-Heptadecanyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole can be used in the synthesis of organic semiconducting polymers for optoelectronic applications such as organic photovoltaics

Specifications

Synonyms

DS-6908 | SCHEMBL2726948 | YSCH0244 | XMKFCPVHTTWWCK-UHFFFAOYSA-N | 9-(9-Heptadecanyl)-9H-carbazole-2, 7-diboronic acid bis(pinacol) ester, 97% | C41H65B2NO4 | FT-0755823 | AC-33720 | SB66358 | 9-(1-Octylnonyl)carbazole-2, 7-bis(boronic acid pinacol ester)

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488201502
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201502
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
• IUPAC Name: 9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• InChIKey: XMKFCPVHTTWWCK-UHFFFAOYSA-N
• INCHI: 1S/C41H65B2NO4/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43/h25-30,33H,11-24H2,1-10H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
• Molecular Weight: 657.59
• Reaxy-Rn: 15822079
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15822079&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - 1,3,2-dioxaborolane - Boronic acid ester - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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): 146 °C
• Molecular Weight: 657.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 657.51 Da
• Monoisotopic Mass: 657.51 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 895.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Feng Dou, Xiaofeng Zhao, Wanying Zhang, Yingna Zhang, Meng Gao, Jiangshan Chen, Shuhong Wang, Cheng Wang.  (2021)  Non-volatile ternary memristors based on a polymer containing a carbazole donor with CuO NPs embedded.  NEW JOURNAL OF CHEMISTRY,  46  (2): (704-713).  [PMID:] [10.1039/D1NJ04711F]