1-[3-(pyrrolidin-1-yl)-1H-phenalen-1-ylidene]-1$l^{5}-pyrrolidin-1-ylium; tetrafluoroboranuide

• ChemBase编号: 96011
• 分子式: C21H23BF4N2
• 平均质量: 390.2253328
• 单一同位素质量: 390.18904203
• SMILES: [N+]1(=C2c3c4c(cccc4ccc3)C(=C2)N2CCCC2)CCCC1.[B-](F)(F)(F)F
• Canonical SMILES: C1CCN(C1)C1=CC(=[N+]2CCCC2)c2c3c1cccc3ccc2.F[B-](F)(F)F
• InChI: InChI=1S/C21H23N2.BF4/c1-2-12-22(11-1)19-15-20(23-13-3-4-14-23)18-10-6-8-16-7-5-9-17(19)21(16)18;2-1(3,4)5/h5-10,15H,1-4,11-14H2;/q+1;-1
• InChIKey: ONTDAFCOWIKHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrrolidin-1-yl)-1H-phenalen-1-ylidene]-1$l^{5}-pyrrolidin-1-ylium; tetrafluoroboranuide
• IUPAC传统名: 1-[3-(pyrrolidin-1-yl)phenalen-1-ylidene]-1$l^{5}-pyrrolidin-1-ylium tetrafluoroborate
• 别名: 1-(3-tetrahydro-1H-pyrrol-1-yl-1H-phenalen-1-yliden)tetrahydro-1H-pyrroliumtetrafluoroborate

登记号

• MDL号: MFCD00203654
• PubChem SID: 162082660
• PubChem CID: 2780819

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.0514941
• LogD (pH = 7.4): -0.44832665
• Log P: -0.13707696
• 摩尔折射率: 109.0357 cm^3
• 极化性: 37.99065 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true