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IR-780 iodide
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Name

IR-780 iodide

 EINECS N/A
CAS No. 207399-07-3 Density N/A
PSA 6.25000 LogP 6.75170
Solubility N/A Melting Point 232-234 ºC
Formula C36H44ClN2.I Boiling Point N/A
Molecular Weight 667.116 Flash Point N/A
Transport Information N/A Appearance solid
Safety 22-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 207399-07-3 (2-[2-[2-CHLORO-3-[(1,3-DIHYDRO-3,3-DIMETHYL-1-PROPYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-3,3-DIMETHYL-1-PROPYLINDOLIUM IODIDE) Hazard Symbols N/A
Synonyms

3H-Indolium, 2-(2-(2-chloro-3-((1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene)-1-cyclohexen-1-yl)ethenyl)-3,3-dimethyl-1-propyl-, iodide;2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide;

Article Data 9

IR-780 iodide Synthetic route

61010-04-6

2-chloro-1-formyl-3-hydroxymethylenecyclohexene

20205-29-2

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

207399-07-3

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

Conditions
ConditionsYield
In butan-1-ol; benzene at 160℃; for 10h; Inert atmosphere;96%
In butan-1-ol; benzene at 160℃; for 10h; Inert atmosphere;96%
In butan-1-ol; benzene at 160℃; for 10h; Inert atmosphere; Dean-Stark;96%
20205-29-2

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

N-((2-chloro-3-((phenylimino)methyl)cyclohex-2-en-1-ylidene)methyl)aniline

207399-07-3

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

Conditions
ConditionsYield
With sodium acetate In ethanol at 50℃; for 1h;79%
1640-39-7

2,3,3-trimethylindoleniune

207399-07-3

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetonitrile / 15 h / Reflux
2: butan-1-ol; benzene / 10 h / 160 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: acetonitrile / 15 h / Reflux
2: butan-1-ol; benzene / 10 h / 160 °C / Inert atmosphere; Dean-Stark
View Scheme
Multi-step reaction with 2 steps
1: 5 h / Reflux
2: sodium acetate / ethanol / 1 h / 50 °C
View Scheme
108-94-1

cyclohexanone

207399-07-3

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: trichlorophosphate / dichloromethane / 0.5 h / Inert atmosphere; cooling with ice
1.2: 3 h / 80 °C
2.1: butan-1-ol; benzene / 10 h / 160 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: trichlorophosphate / dichloromethane / 3 h / 80 °C / Inert atmosphere
2: butan-1-ol; benzene / 10 h / 160 °C / Inert atmosphere; Dean-Stark
View Scheme
Multi-step reaction with 2 steps
1.1: trichlorophosphate / dichloromethane / 0.17 h / 0 °C
1.2: 3.2 h / Reflux
1.3: 1 h / 20 °C
2.1: sodium acetate / ethanol / 1 h / 50 °C
View Scheme
20205-29-2

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

N-((E)-(2-chloro-3-((E)-(phenylimino)methyl)cyclohex-2-enylidene)methyl)aniline

207399-07-3

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

Conditions
ConditionsYield
With sodium acetate In ethanol at 120℃; for 0.333333h; Microwave irradiation;
207399-07-3

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

149505-94-2

tert-butyl (4-hydroxybenzyl)carbamate

2-(2-{2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-2-(4-tert-butylcarbamate aminomethylphenoxy)-1-cyclohexen-1-yl}ethenyl)-3,3-dimethyl-1-propylindolium iodide

Conditions
ConditionsYield
With caesium carbonate In dichloromethane at 40℃; for 1h; Inert atmosphere;100%
With caesium carbonate In dichloromethane at 40℃; for 1h; Inert atmosphere;100%
207399-07-3

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

phosphomolybdic acid triacontahydrate

Mo12O40P(3-)*3C36H44ClN2(1+)

Conditions
ConditionsYield
In ethanol; water96%
207399-07-3

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

phosphotungstic acid triacontahydrate

phosphomolybdic acid triacontahydrate

0.5Mo12O40P(3-)*3C36H44ClN2(1+)*0.5O40PW12(3-)

Conditions
ConditionsYield
In ethanol; water94%
207399-07-3

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

phosphotungstic acid triacontahydrate

3C36H44ClN2(1+)*O40PW12(3-)

Conditions
ConditionsYield
In ethanol; water93%
207399-07-3

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

1074-36-8

4-mercaptobenzoic acid

C43H49N2O2S(1+)*I(1-)

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20℃; for 20h; Inert atmosphere;92%
In N,N-dimethyl-formamide at 20℃; Inert atmosphere;85%

IR-780 iodide Specification

The systematic name of IR-780 iodide is 2-[(Z)-2-{(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-1-propyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl]-3,3-dimethyl-1-propyl-3H-indolium iodide. With the CAS registry number 207399-07-3, it is also named as 3H-Indolium, 2-(2-(2-chloro-3-((1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene)-1-cyclohexen-1-yl)ethenyl)-3,3-dimethyl-1-propyl-, iodide. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance], and the other registry number is 223714-76-9 . Besides, it is solid, which should be stored in closed container in a cool and dry warehouse. In addition, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.

The other characteristics of IR-780 iodide can be summarized as: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 7; (4)Nominal mass: 666; (5)Average mass: 667.1054; (6)Monoisotopic mass: 666.223762; (7)Melting point 232-234 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [I-].Cl/C/3=C(\C=C/C2=[N+](/c1ccccc1C2(C)C)CCC)CCCC\3=C\C=C5\N(c4ccccc4C5(C)C)CCC
(2)InChI: InChI=1/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1
(3)InChIKey: IRPKBYJYVJOQHQ-REWHXWOFAC
(4)Std. InChI: InChI=1S/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1
(5)Std. InChIKey: IRPKBYJYVJOQHQ-UHFFFAOYSA-M

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