9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole - ≥97%(HPLC) , CAS No.406726-92-9

CAS: 406726-92-9 Cat. No.: N158921 Molecular Weight: 531.35 EC Number: 808-155-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

F15333 | 9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole | MFCD23703114 | 9-Hexyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole;2,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-hexylcarbazole | AKOS0160117

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F15333 | 9-n-Octyl-2, 7-bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)carbazole | MFCD23703114 | 9-Hexyl-2, 7-bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-9H-carbazole;2, 7-Bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-9-hexylcarbazole | AKOS0160117

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766288
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
• IUPAC Name: 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• InChIKey: XVVSDGVWSRLSDI-UHFFFAOYSA-N
• INCHI: 1S/C32H47B2NO4/c1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h16-19,21-22H,10-15,20H2,1-9H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
• Molecular Weight: 531.35
• Reaxy-Rn: 10219836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10219836&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 Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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

• Melt Point(°C): 186 °C
• Molecular Weight: 531.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 531.369 Da
• Monoisotopic Mass: 531.369 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 756.000
• 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. Yanan Gao, Liwei Dou, Hong Gao, Jie Song, Shibin Shang, Zhanqian Song.  (2021)  D-π-D type fluorescent compounds based on dehydroabietic acid triarylamine: Synthesis, photophysical properties and application as hole-transporting materials in perovskite solar cells.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2021.109453]