2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-ylidene)-5,5-dimethyl-1,3-diazinane

• ChemBase编号: 157692
• 分子式: C25H24F6N4
• 平均质量: 494.4752792
• 单一同位素质量: 494.19051611
• SMILES: CC1(CNC(=N/N=C(/C=C/c2ccc(cc2)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC1)C
• Canonical SMILES: FC(c1ccc(cc1)/C=C/C(=N/N=C1NCC(CN1)(C)C)/C=C/c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)
• InChIKey: IQVNEKKDSLOHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-ylidene)-5,5-dimethyl-1,3-diazinane
• IUPAC传统名: wipeout
• 别名: 1,5-Bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one 2-(1,4,5,6-tetrahydro-5,5-dimethyl-2-pyrimidinyl)hydrazone; NSC 379665; Tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone[3-[4-(trifluoromethyl)phenyl]-1-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propylidene]hydrazone; Hydramethylnon

登记号

• CAS号: 67485-29-4
• EC号: 405-090-9
• MDL号: MFCD00128045
• Beilstein号: 6015162
• PubChem SID: 162251829
• PubChem CID: 5281875

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.1899543
• LogD (pH = 7.4): 6.797627
• Log P: 6.815431
• 摩尔折射率: 126.0805 cm^3
• 极化性: 44.928017 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: UW7583000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 22-36-48/25-50/53
• 安全公开号: 22-26-36/37-45-60-61
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H319-H372-H410
• GHS警示性声明: P273-P305 + P351 + P338-P314-P501

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25H24F6N4