2-[(E)-2-{(3E)-2-Chloro-3-[(2E)-2-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}vinyl]-1,1,3-trimethyl-1H-benzo[e]indolium 4-methylbenzenesulfonate

Catalog No: FT-0686726

CAS No: 134127-48-3

Chemical Name: 2-[(E)-2-{(3E)-2-Chloro-3-[(2E)-2-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}vinyl]-1,1,3-trimethyl-1H-benzo[e]indolium 4-methylbenzenesulfonate
Molecular Formula: C47H47ClN2O3S
Molecular Weight: 755.4
InChI Key: LQVQHHTYXSPHSQ-UHFFFAOYSA-M
InChI: InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Base Information
Chemical Information

Product_Name:	1h-benz[e]indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,1,3-trimethyl-2h-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
Flash_Point:	N/A
Melting_Point:	N/A
FW:	755.40600
Density:	N/A
CAS:	134127-48-3
Bolling_Point:	N/A
MF:	C47H47ClN2O3S

Computational_Chemistry:	['1. XlogP :23 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :10 ', '4. Rotatable Bond Count :5 ', '5. Isotope Atom Count :48 ', '6. TPSA 192 ', '7. Heavy Atom Count :26 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :672 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :1 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
LogP:	12.47360
MF:	C47H47ClN2O3S
FW:	755.40600
PSA:	71.83000
More_Info:	['1外观红褐色闪光结晶 ', '2最大吸收λmax=830nm,(丙酮)，(1/25万,1cm玻璃比色皿,751分光光度计) ', '3. Solubility Insoluble in Water ，微Soluble in 乙酸乙酯，Soluble in 甲醇 Ethanol 丙酮环己酮等有机溶剂。']
Exact_Mass:	754.30000