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9-Benzyl-9H-carbazole-3-boronic acid pinacol ester - 95%, high purity , CAS No.1357387-29-1
Basic Description
Synonyms
AS-2446 | MFCD16294547 | 1357387-29-1 | 9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole | 9-(Phenylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole | A927597 | DTXSID801139967 | AKOS016339773 | 9-Benzyl-3-(4,4,5,5
Specifications & Purity
≥95%
Taxonomic Classification
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 Benzene and substituted derivatives 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 - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Organic metalloid salt - Azacycle - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - 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.
Names and Identifiers
IUPAC Name
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
INCHI
InChI=1S/C25H26BNO2/c1-24(2)25(3,4)29-26(28-24)19-14-15-23-21(16-19)20-12-8-9-13-22(20)27(23)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3
InChIKey
UMWJZMUSYJMTOI-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=CC=CC=C43)CC5=CC=CC=C5
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=CC=CC=C43)CC5=CC=CC=C5
Molecular Weight
383.29
Reaxy-Rn
29053637
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29053637&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
146-151 °C
Molecular Weight
383.300 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
383.206 Da
Monoisotopic Mass
383.206 Da
Topological Polar Surface Area
23.400 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
571.000
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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