(2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide

Base Information

• Chemical Name: (2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide
• CAS No.: 207399-07-3
• Deprecated CAS: 1888323-49-6,2231085-77-9,223714-76-9,2682041-00-3,2866219-98-7
• Molecular Formula: C36H44ClN2^.I
• Molecular Weight: 667.116
• Hs Code.: 29339900
• European Community (EC) Number: 681-548-3
• Mol file: 207399-07-3.mol

Synonyms:(2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide;207399-07-3;ir780-iodide

Chemical Property of (2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide

Chemical Property:

• Appearance/Colour: solid
• Melting Point: 232-234 ºC
• PSA: 6.25000
• LogP: 6.75170
• Solubility.: It is soluble in methanol.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 666.22377
• Heavy Atom Count: 40
• Complexity: 990

Purity/Quality:

98%,99%, ^*data from raw suppliers

IR-780 iodide Dye content ≥95 % ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 22-24/25-60-37-26-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCN1C2=CC=CC=C2C(C1=CC=C3CCCC(=C3Cl)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C.[I-]
• Isomeric SMILES: CCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCCC(=C3Cl)/C=C\C4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C.[I-]
• Uses: 11-Chloro-1,1'-di-n-propyl-3,3,3',3'-tetramethyl-10,12-trimethyleneindatricarbocyanine iodide is used as a laser and IR dye. It is also used as lithographic computer to plate laser applications.

Technology Process of (2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide

There total 5 articles about (2E)-2-[(2E)-2-[2-Chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

2-chloro-1-formyl-3-hydroxymethylenecyclohexene (61010-04-6) + 2,3,3-trimethyl-1-propyl-3H-indolium iodide (20205-29-2) → 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indolyl-2-ylidenyl)ethylidenyl]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide (207399-07-3)

Guidance literature:

In butan-1-ol; benzene; at 160 ℃; for 10h; Inert atmosphere;

DOI:10.1039/c0cc02366c

Reference yield: 79.0%

2,3,3-trimethyl-1-propyl-3H-indolium iodide (20205-29-2) + N-((2-chloro-3-((phenylimino)methyl)cyclohex-2-en-1-ylidene)methyl)aniline → 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indolyl-2-ylidenyl)ethylidenyl]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide (207399-07-3)

Guidance literature:

With sodium acetate; In ethanol; at 50 ℃; for 1h;

Reference yield:

2,3,3-trimethyl-1-propyl-3H-indolium iodide (20205-29-2) + N-((E)-(2-chloro-3-((E)-(phenylimino)methyl)cyclohex-2-enylidene)methyl)aniline → 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indolyl-2-ylidenyl)ethylidenyl]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide (207399-07-3)

Guidance literature:

With sodium acetate; In ethanol; at 120 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1016/j.ica.2017.08.001

upstream raw materials:

2-chloro-1-formyl-3-hydroxymethylenecyclohexene

2,3,3-trimethyl-1-propyl-3H-indolium iodide

2,3,3-trimethylindoleniune

cyclohexanone

Refernces

• 1、 -. "A near-infrared cyanine dye preparation method (by machine translation)". Paragraph 0076; 0084; 0085; 0086. . Retrieved 2019/01/14.
• 2、 -. "Probe for early diagnosis of tumor as well as synthesis and application of probe". Paragraph 0033; 0035; 0037; 0042; 0047; 0052. . Retrieved 2018/09/12.