3,6-Di-tert-butylcarbazole - ≥98% , CAS No.37500-95-1

CAS: 37500-95-1 Cat. No.: D121520 Molecular Weight: 279.42 Beilstein Registry Number: 20(5)8,188 EC Number: 679-874-6

GRADE & PURITY ≥98%

Synonyms

MFCD03425849 | 3,6-di-t-butyl-9h-carbazole | 3,6-Di-tert-butylcarbazole, 97% | 3,6-bis(1,1-dimethylethyl)-9H-carbazole | 9H-Carbazole, 3,6-bis(1,1-dimethylethyl)- | 3,6-Di-tert-butylcarbazole, 98% | 3,6-Di-tert-butylcarbazole | SB66815 | 3,6-di-t-butylcar

Storage

Room temperature

Shipped In

Normal

Overview

This molecule is a popular precursor to highly efficient phosphorescent materials for PLED devices.

Specifications

Synonyms

MFCD03425849 | 3, 6-di-t-butyl-9h-carbazole | 3, 6-Di-tert-butylcarbazole, 97% | 3, 6-bis(1, 1-dimethylethyl)-9H-carbazole | 9H-Carbazole, 3, 6-bis(1, 1-dimethylethyl)- | 3, 6-Di-tert-butylcarbazole, 98% | 3, 6-Di-tert-butylcarbazole | SB66815 | 3, 6-di-t-butylcar

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC2=C(C=C1)NC3=C2C=C(C=C3)C(C)(C)C
• IUPAC Name: 3,6-ditert-butyl-9H-carbazole
• InChIKey: OYFFSPILVQLRQA-UHFFFAOYSA-N
• INCHI: 1S/C20H25N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-12,21H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC2=C(C=C1)NC3=C2C=C(C=C3)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 279.42
• Beilstein: 20(5)8,188
• Reaxy-Rn: 215712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=215712&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: Indoles Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen 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): 228-233℃
• Molecular Weight: 279.400 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 279.199 Da
• Monoisotopic Mass: 279.199 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 336.000
• 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

References

1. Can Xu, Shang Gong, Xiang Wu, Yuwei Wu, Qiuyan Liao, Ying Xiong, Zhen Li, Hongding Tang.  (2021)  High-efficient carbazole-based photo-bleachable dyes as free radical initiators for visible light polymerization.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2021.110039]

2. Chang Zhang, Xin Zhang, Wei Wang, Hao Xue, Qian He, Fenglin Li, Xiaoli Wang, Qinghui Jin, Kun Zhou, Jiawen Jian.  (2025)  Enhanced ammonia sensing with the MAPbBr3 perovskite and (R/S)-OBN-tCz: a study on sensitivity and stability improvements.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D4TC04794J]

3. Chang Zhang, Zhimin Wang, Tongbin Chen, Meng Tang, Junliang Zhang, Jiawen Jian, Yuheng Wang, Kun Zhou, Xin Zhang.  (2024)  Methylamine Gas Sensor Based on Fluorescent Perovskite Nanocrystal Nanofibers Incorporating Aggregation-Induced Emission Materials.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02342]