9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole - ≥98% , CAS No.618442-57-2

CAS: 618442-57-2 Cat. No.: P160070 Molecular Weight: 495.23 EC Number: 878-822-1 PubChem CID: 12177223

GRADE & PURITY ≥98%

Synonyms

9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole | 3,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-phenylcarbazole | AKOS027252993 | 9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H- carbazole | 9-phenyl-3,6-bi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

9-phenyl-3, 6-bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)carbazole | 3, 6-Bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-9-phenylcarbazole | AKOS027252993 | 9-Phenyl-3, 6-bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-9H- carbazole | 9-phenyl-3, 6-bi

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766951
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766951
• 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)C6=CC=CC=C6
• IUPAC Name: 9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• InChIKey: BMKVLWGCSCKZTD-UHFFFAOYSA-N
• INCHI: 1S/C30H35B2NO4/c1-27(2)28(3,4)35-31(34-27)20-14-16-25-23(18-20)24-19-21(32-36-29(5,6)30(7,8)37-32)15-17-26(24)33(25)22-12-10-9-11-13-22/h9-19H,1-8H3
• 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)C6=CC=CC=C6
• PubChem CID: 12177223
• Molecular Weight: 495.23
• Reaxy-Rn: 9962310

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

• Melt Point(°C): 240 °C
• Molecular Weight: 495.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 495.275 Da
• Monoisotopic Mass: 495.275 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 765.000
• 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

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