2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide

• ChemBase编号: 138616
• 分子式: C41H40BCl3F4N2
• 平均质量: 753.9333128
• 单一同位素质量: 752.22862561
• SMILES: [B-](F)(F)(F)F.CCCCn1c2ccc(c3c2c(/c/1=C\C=C\1/CC(CC(=C1Cl)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CCCC)C)ccc3)Cl
• Canonical SMILES: F[B-](F)(F)F.CCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=c\3/n(CCCC)c4c5c3cccc5c(cc4)Cl)/CC(C2)C)c2c3c1ccc(c3ccc2)Cl
• InChI: InChI=1S/C41H40Cl3N2.BF4/c1-4-6-22-45-35(31-12-8-10-29-33(42)16-20-37(45)39(29)31)18-14-27-24-26(3)25-28(41(27)44)15-19-36-32-13-9-11-30-34(43)17-21-38(40(30)32)46(36)23-7-5-2;2-1(3,4)5/h8-21,26H,4-7,22-25H2,1-3H3;/q+1;-1
• InChIKey: MIQPSXMNDUZFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide
• IUPAC传统名: 2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate
• 别名: 1-Butyl-2-[2-[3-[(1-butyl-6-chlorobenz[cd]indol-2(1H)-ylidene)ethylidene]-2-chloro-5-methyl-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate; IR-1050

登记号

• CAS号: 155614-00-9
• MDL号: MFCD00191875
• PubChem SID: 24865297; 162232869
• PubChem CID: 71310161

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.220856
• LogD (pH = 7.4): 8.22087
• Log P: 8.22087
• 摩尔折射率: 213.5622 cm^3
• 极化性: 78.295006 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 233-235 °C(lit.)
• 紫外吸收波长: λmax 1048 nm in ethanol

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36

产品相关信息

• 主要成分: Dye content, 97%
• Empirical Formula (Hill Notation): C41H40BCl3F4N2

详细说明

Sigma Aldrich - 405183

Features and Benefits
Q-switching IR laser dye.