CAS 100012-45-1|9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopen...

基本信息

化学结构

分子式

C₄₁H₃₃BCl₂F₄N₂

分子量

711.4247328

精确质量

710.20499771

电荷

InChI

InChI=1S/C41H33Cl2N2.BF4/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2;2-1(3,4)5/h5-15,18-25H,3-4,16-17H2,1-2H3;/q+1;-1

InChIKey

ARGQPGULWAESKB-UHFFFAOYSA-N

Canonic Smiles

F[B-](F)(F)F.CC[N+]1=C(/C=C/C2=C(/C(=C/C=c\3/n(CC)c4c5c3cccc5c(cc4)Cl)/CC2)c2ccccc2)c2c3c1ccc(c3ccc2)Cl

Isomeric Smiles

[B-](F)(F)(F)F.CCn1c2ccc(c3c2c(/c/1=C\C=C\1/CCC(=C1c1ccccc1)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CC)ccc3)Cl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

6.8342285

LogD (pH = 7.4)

6.834235

Log P

6.834235

摩尔折射率

205.8234

极化性

75.17492

极化表面积

6.25

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

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

IUPAC传统名

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

别名

6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborateIR-1051

名称和标识

数据登录号

CAS号

100012-45-1

MDL号

MFCD00191903

PubChem SID

2489304824865295162226413

PubChem CID

16212601

数据登录号

化合物性质

产品相关信息

Dye content, 95%

C41H33BCl2F4N2

理化性质

230 °C (dec.)(lit.)

λmax 1051 nm

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

405167

Other Notes
Q-switching IR laser dye. λmaX = 1050nm (C2H5OH)

描述信息

参考文献

PubChem文献

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生物活性

PubChem BioAssay

生物活性

数据来源

产品目录

学术数据

名称和标识

IUPAC标准名

IUPAC传统名

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

别名

6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborateIR-1051

数据登录号

CAS号

100012-45-1

MDL号

MFCD00191903

PubChem SID

2489304824865295162226413

PubChem CID

16212601

描述信息

Sigma Aldrich

405167