9-Carbazolylbenzeneboronic acid pinacol ester - ≥95% , CAS No.785051-54-9

CAS: 785051-54-9 Cat. No.: C186619 Molecular Weight: 369.3 EC Number: 805-445-1

GRADE & PURITY ≥95%

Synonyms

9-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole;9-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;9-Carbazolylbenzeneboronic acid pinacol ester | 2-[4-(9H-Carbazol-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolan

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

9-(4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)-9H-carbazole;9-[4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]carbazole;9-Carbazolylbenzeneboronic acid pinacol ester | 2-[4-(9H-Carbazol-9-yl)phenyl]-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766785
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766785
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C4=CC=CC=C4C5=CC=CC=C53
• IUPAC Name: 9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
• InChIKey: AHDSYMVAUJZCOP-UHFFFAOYSA-N
• INCHI: 1S/C24H24BNO2/c1-23(2)24(3,4)28-25(27-23)17-13-15-18(16-14-17)26-21-11-7-5-9-19(21)20-10-6-8-12-22(20)26/h5-16H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C4=CC=CC=C4C5=CC=CC=C53
• Molecular Weight: 369.3
• Reaxy-Rn: 10465891
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10465891&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: Phenylpyrroles Indoles Benzene and substituted derivatives Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 1-phenylpyrrole - Indole - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Organic metalloid salt - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 178 °C
• Molecular Weight: 369.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 369.19 Da
• Monoisotopic Mass: 369.19 Da
• Topological Polar Surface Area: 23.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 533.000
• 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. Rui Shi, Pengcheng Hao, Zhongzhi Wang, Juan Zhang, Bo Li, Leijun Shen, Xin Qiao.  (2023)  Solvent-activated fluorescent Eu(III) complex with carbazole-benzene-tripyridine D-π-A system for rapid identification of specific alcohols.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2023.136219]