CzSi , CAS No.898546-82-2

CAS: 898546-82-2 Cat. No.: C434328 Formula: C₅₈H₄₉NSi₂ Molecular Weight: 816.19 EC Number: 891-265-9

Synonyms

9-(4-(t-butyl) phenyl)-3,6-bis(triphenylsilyl)-carbazole | MFCD16619363 | CzSi | 9-(4-(tert-Butyl)phenyl)-3,6-bis(triphenylsilyl)-9H-carbazole | SCHEMBL1200222 | DTXSID80694860 | [9-(4-Tert-butylphenyl)-6-triphenylsilylcarbazol-3-yl]-triphenylsilane | 9-(

Storage

Room temperature

Overview

Application

Carbazole-based host materials for blue electrophosphorescence. CzSi is a host material with tetrahedral Si atoms that act as effective spacers and thereby block the π conjugation of the carbazole core. It is used as a hole transporting molecule (HTM) that is mainly used in the development of organic light-emitting diodes (OLEDs). CzSi can also be used in the formation of a blue electrophosphorescence.

Specifications

Synonyms

9-(4-(t-butyl) phenyl)-3,6-bis(triphenylsilyl)-carbazole | MFCD16619363 | CzSi | 9-(4-(tert-Butyl)phenyl)-3,6-bis(triphenylsilyl)-9H-carbazole | SCHEMBL1200222 | DTXSID80694860 | [9-(4-Tert-butylphenyl)-6-triphenylsilylcarbazol-3-yl]-triphenylsilane | 9-(

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=C2C=CC(=C7)[Si](C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1

IUPAC Name

[9-(4-tert-butylphenyl)-6-triphenylsilylcarbazol-3-yl]-triphenylsilane

InChIKey

WIHKEPSYODOQJR-UHFFFAOYSA-N

INCHI

1S/C58H49NSi2/c1-58(2,3)44-34-36-45(37-35-44)59-56-40-38-52(60(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)42-54(56)55-43-53(39-41-57(55)59)61(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-43H,1-3H3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=C2C=CC(=C7)[Si](C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1

Molecular Weight

816.19

Reaxy-Rn

11340596

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11340596&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 Phenylpropanes Indoles Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organosilicon compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 1-phenylpyrrole - Indole - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organosilicon 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

• Molecular Weight: 816.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 10
• Exact Mass: 815.34 Da
• Monoisotopic Mass: 815.34 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1160.000
• 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