5,11-ジヒドロインドロ[3,2-b]カルバゾール

5,11-Dihydroindolo[3,2-b]carbazole

HCID 95838

ノート反応

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基本情報

CAS: 6336-32-9
標準SMILES: c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13
InChIKey: YCPBCVTUBBBNJJ-UHFFFAOYSA-N
分子式: C18H12N2
平均分子量: 256.3 g/mol
単同位体質量: 256.10004838

名称と識別子

優先名称: 5,11-Dihydroindolo[3,2-b]carbazole
IUPAC: 5,11-dihydroindolo[3,2-b]carbazole
現地名: 5,11-ジヒドロインドロ[3,2-b]カルバゾール
英語名: Indolo[3,2-b]carbazole
分子式: C18H12N2
分子量: 256.3

名称と別名

5,11-dihydroindolo[3,2-b]carbazoleDTXSID409795045,11-Dihydroindolo(3,2-b)carbazoleRefChem:527585DTXCID801406798833-804-26336-32-9Indolo[3,2-b]carbazole, 5,11-dihydro-MFCD09879258NSC390375,11-dihydro-indolo[3,2-b]carbazole5,11-Dihydridoindolo[3,2-b]carbazole

名称をさらに表示

5,11-ジヒドロインドロ[3,2-b]カルバゾール5,11-DIHYDROインドロ[3,2-B]カルバゾールインドロ[3,2-B]カルバゾール, 5,11-DIHYDRO-インドロ[3,2-B]カルバゾールIndolo[32-b]carbazoleJACS-6336-32-9Indolo[3,2-b]carbazolIndolo[3,2-b]carbazole5H,11H-indolo[3,2-b]carbazole5,11-Dihydroindolo[3,2-b]carbaz

SCHEMBL550602Indolo(3,2-b)carbazole, 6,12-dihydro-CHEMBL509307NSC-39037AKOS0251174225,11-Dihydroindolo[3,2-b] carbazole10.14272/YCPBCVTUBBBNJJ-UHFFFAOYSA-N.16,12-Dihydroindolo(3,2-b)carbazole

データベース識別子

CAS: 6336-32-9
PubChem CID: 95838
DTXSID: DTXSID40979504
ChEMBL: CHEMBL509307
EC Number: 833-804-2
Nikkaji: J487.846I

物性

構造計算による物性

XLogP: 5.2
極性表面積: 31.6 Å²
水素結合供与体数: 2
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 20
形式電荷: 0
複雑度: 346

物理化学的性質

融点: 460 °C · 460°C(lit.)
沸点: 569.8 · 569.8±23.0 °C(Predicted)
比重(密度): 1.404 · 1.404±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 16.7 · 16.70±0.30(Predicted)
色: White to Yellow to Green
InChI: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H
InChIKey: YCPBCVTUBBBNJJ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C2=C1C=C1C3=C(NC1=C2)C=CC=C3

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

安全データ

hs_code: 2933.99.8290

化学と産業

応用分野 · 1 件

説明indolo[3,2-b]carbazole has a large planar and rigid conjugated structure with fused alternating three benzene and two pyrrole rings. It is a heterocyclic analogue of pentacene – one of the most used organic semiconductors – and is considered to be a nitrogen-containing electron-rich heteroacene with a ladder-type structure. It is a potent agonist of the aryl hydrocarbon receptor (AhR) and was found in Brassica family vegetables. Since its electron-donating nature, indolo[3,2-b]carbazole derivative is commonly used as hole transporting, charge injection, host, and electroluminescent materials for OLED and OFET devices with good thermal, chemical, and environmental stability[1].