基本情報
- CAS
59442-38-5- 標準SMILES
CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC)C5=O- InChIKey
GEIYCUVJOKJQPO-UHFFFAOYSA-N- 分子式
- C30H22N2O4
- 平均分子量
- 474.5 g/mol
- 単同位体質量
- 474.15795719
名称と識別子
- 優先名称
- 2,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone
- IUPAC
- 7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
- 英語名
- 2,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone
- 分子式
- C30H22N2O4
- 分子量
- 474.51
名称と別名
59442-38-52,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetroneSCHEMBL8680446C30H22N2O4JCA44238HS-87022,9-Dipropylanthra[2,1,9-def:6,5,10-D?E?F?]diisoquinoline-1,3,8,10(2H,9H)tetrone2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone;2,9-Dipropylanthra[2,1,9-def:6,5,10-d inverted exclamation markae inverted exclamation markaf inverted exclamation marka]diisoquinoline-1,3,8,10(2H,9H)tetrone;Bis(n-propylimido)perylene;PDI-C3;Perylene-3,4,9,10-tetracarboxylic acid bis(propylimide);2,9-Dipropyla2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone;2,9-Dipropylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)tetrone;Bis(n-propylimido)perylene;PDI-C3;Perylene-3,4,9,10-tetracarboxylic acid bis(propylimide);2,9-Dipropyla2,9-Dipropylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)tetrone, 97%
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 74.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 847
物理化学的性質
- 融点
- 300 °C · >300°C
- 外見
- solid
- InChI
- 1S/C30H22N2O4/c1-3-13-31-27(33)19-9-5-15-17-7-11-21-26-22(30(36)32(14-4-2)29(21)35)12-8-18(24(17)26)16-6-10-20(28(31)34)25(19)23(15)16/h5-12H,3-4,13-14H2,1-2H3
- InChIKey
- GEIYCUVJOKJQPO-UHFFFAOYSA-N
- SMILES
- CCCN1C(=O)c2ccc3c4ccc5C(=O)N(CCC)C(=O)c6ccc(c7ccc(C1=O)c2c37)c4c56
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用High electron transporting character; Perylenebis(dicarboximide)s (PDIs) can be used as air-stable n-type semiconductor materials for organic fieldeffect transistors (OFETs);Excellent candidates as electron accepting building blocks for organic photovoltaics (OPVs).
一般的な説明2,9-Dipropylanthra[2,1,9-def:6,5,10-d′e′f′]diisoquinoline-1,3,8,10(2H,9H)tetrone belongs to the class of perylenebis(dicarboximide) (PDI) that has an electron transporting character. It can be used as an air-stable n-type semiconductor material in organic field effect transistors. It can also be used as an acceptor molecule in organic photovoltaics.
サプライヤー6 社
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南京世洲生物科技有限公司17301488900 · [email protected]
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