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Atomfair 5H,9H-[1]Benzothieno[2 inverted exclamation marka,3 inverted exclamation marka:5,6][1,4]azaborino[2,3,4-kl]phenazaborine, 2,7,11-tris(1,1-dimethylethyl)-9-[4-(1,1-dimethylethyl)phenyl]-5-[3 inverted exclamation marka,5,5 inverted exclamation marka-tris(1,1-dimethylethyl)[1,1 inverted exclamation marka-biphenyl]-2-yl]- C66H81BN2S CAS 2444308-96-5

5H,9H-[1]Benzothieno[2 inverted exclamation marka,3 inverted exclamation marka:5,6][1,4]azaborino[2,3,4-kl]phenazaborine, 2,7,11-tris(1,1-dimethylethyl)-9-[4-(1,1-dimethylethyl)phenyl]-5-[3 inverted exclamation marka,5,5 inverted exclamation marka-tris(1,1-dimethylethyl)[1,1 inverted exclamation marka-biphenyl]-2-yl]- (CAS: 2444308-96-5) is a highly specialized boron-containing heterocyclic compound with the molecular formula C66H81BN2S . This complex polycyclic structure features multiple tert-butyl substituents, enhancing its steric bulk and potential for applications in materials science and optoelectronics. Its IUPAC name, 4,11,18-tritert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene , reflects its intricate fused-ring system. The compound is supplied as a high-purity solid, ideal for research in organic electronics, luminescent materials, or as a building block for supramolecular chemistry. Synonyms include EX-A8382 .

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Description

5H,9H-[1]Benzothieno[2 inverted exclamation marka,3 inverted exclamation marka:5,6][1,4]azaborino[2,3,4-kl]phenazaborine, 2,7,11-tris(1,1-dimethylethyl)-9-[4-(1,1-dimethylethyl)phenyl]-5-[3 inverted exclamation marka,5,5 inverted exclamation marka-tris(1,1-dimethylethyl)[1,1 inverted exclamation marka-biphenyl]-2-yl]- (CAS: 2444308-96-5) is a highly specialized boron-containing heterocyclic compound with the molecular formula C66H81BN2S. This complex polycyclic structure features multiple tert-butyl substituents, enhancing its steric bulk and potential for applications in materials science and optoelectronics. Its IUPAC name, 4,11,18-tritert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene, reflects its intricate fused-ring system. The compound is supplied as a high-purity solid, ideal for research in organic electronics, luminescent materials, or as a building block for supramolecular chemistry. Synonyms include EX-A8382.

Properties

  • CAS Number: 2444308-96-5
  • Complexity: 1760
  • IUPAC Name: 4,11,18-tritert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
  • InChI: InChI=1S/C66H81BN2S/c1-60(2,3)41-22-27-48(28-23-41)68-54-38-47(66(19,20)21)39-55-57(54)67(59-58(68)50-36-43(62(7,8)9)26-31-56(50)70-59)51-37-44(63(10,11)12)25-30-53(51)69(55)52-29-24-42(61(4,5)6)35-49(52)40-32-45(64(13,14)15)34-46(33-40)65(16,17)18/h22-39H,1-21H3
  • InChI Key: DCRRWFFQXPARBF-UHFFFAOYSA-N
  • Exact Mass: 944.6213519
  • Molecular Formula: C66H81BN2S
  • Molecular Weight: 945.2
  • SMILES: B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=CC(=CC(=C41)N(C5=C2SC6=C5C=C(C=C6)C(C)(C)C)C7=CC=C(C=C7)C(C)(C)C)C(C)(C)C)C8=C(C=C(C=C8)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C
  • Topological: 34.7
  • Monoisotopic Mass: 944.6213519
  • Synonyms: EX-A8382, 2444308-96-5, 5H,9H-[1]Benzothieno[2 inverted exclamation marka,3 inverted exclamation marka:5,6][1,4]azaborino[2,3,4-kl]phenazaborine, 2,7,11-tris(1,1-dimethylethyl)-9-[4-(1,1-dimethylethyl)phenyl]-5-[3 inverted exclamation marka,5,5 inverted exclamation marka-tris(1,1-dimethylethyl)[1,1 inverted exclamation marka-biphenyl]-2-yl]-

Application

This boron-nitrogen-sulfur heterocycle is of interest in the development of advanced organic semiconductors due to its extended π-conjugation and sterically hindered structure. Researchers may explore its potential as an emissive material in OLEDs or as a dopant in charge-transport layers. The tert-butyl groups could impart solubility and processability in thin-film applications. Its unique architecture also makes it a candidate for studying aggregation-induced emission (AIE) phenomena.

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