9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole - ≥98% , CAS No.448955-87-1

CAS: 448955-87-1 Cat. No.: E404433 Molecular Weight: 531.35 EC Number: 989-257-6

GRADE & PURITY ≥98%

Synonyms

DTXSID40737909 | 9-(2-ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole | 9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole | SCHEMBL10071637 | AKOS016011725 | AS-55573 | A872455 | C75216 | YSA9558

Storage

Argon charged,Room temperature

Specifications

Synonyms

DTXSID40737909 | 9-(2-ethylhexyl)-3, 6-bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)carbazole | 9-(2-Ethylhexyl)-3, 6-bis(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-9H-carbazole | SCHEMBL10071637 | AKOS016011725 | AS-55573 | A872455 | C75216 | YSA9558

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202114
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)B5OC(C(O5)(C)C)(C)C)CC(CC)CCCC
• IUPAC Name: 9-(2-ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• InChIKey: GSIDPIRTFOJNFV-UHFFFAOYSA-N
• INCHI: 1S/C32H47B2NO4/c1-11-13-14-22(12-2)21-35-27-17-15-23(33-36-29(3,4)30(5,6)37-33)19-25(27)26-20-24(16-18-28(26)35)34-38-31(7,8)32(9,10)39-34/h15-20,22H,11-14,21H2,1-10H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)B5OC(C(O5)(C)C)(C)C)CC(CC)CCCC
• Molecular Weight: 531.35
• Reaxy-Rn: 28117408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28117408&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 Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 136 °C
• Molecular Weight: 531.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• 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: 771.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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