IR 676 Iodide

Base Information

• Chemical Name: IR 676 Iodide
• CAS No.: 56289-64-6
• Molecular Formula: C35H35IN2
• Molecular Weight: 610.581
• European Community (EC) Number: 620-591-4
• DSSTox Substance ID: DTXSID40539228
• Mol file: 56289-64-6.mol

Synonyms:56289-64-6;IR 676 Iodide;(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;iodide;1,1,3-Trimethyl-2-(5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide;1,1,3-Trimethyl-2-[5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1H-benzo[e]indolium Iodide;DTXSID40539228;1528736-18-6;MFCD07433812;AKOS000814013;EN300-21690305;indol-2-ylidene)-1,3-pentadienyl]-1H-benzo[e]indolium iodide;1,1,3-Trimethyl-2-[5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]-;1,1,3-trimethyl-2-[(1E,3E)-5-[(2E)-1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]penta-1,3-dien-1-yl]-1H-benzo[e]indol-3-ium iodide;1,1,3-Trimethyl-2-[(1E,3E,5Z)-5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-1H-benzo[e]indol-3-ium iodide

Chemical Property of IR 676 Iodide

Chemical Property:

• Melting Point: 270 °C (dec.)(lit.)
• PSA: 6.25000
• LogP: 5.45070
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 610.18450
• Heavy Atom Count: 38
• Complexity: 917

Purity/Quality:

98.5% ^*data from raw suppliers

IR 676 Iodide >97.0%(HPLC)(N) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 61-42/43
• Safety Statements: 53-22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC=CC=C4C(C5=C(N4C)C=CC6=CC=CC=C65)(C)C)C.[I-]
• Isomeric SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C=C/C=C\4/C(C5=C(N4C)C=CC6=CC=CC=C65)(C)C)C.[I-]

Technology Process of IR 676 Iodide

There total 3 articles about IR 676 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: 80.0%

phenyl[3-phenylaminoprop-2-en-1-ylidene]ammonium chloride (23769-16-6,28140-60-5,50328-50-2,58467-94-0,125367-88-6) + 1,1,2,3-tetramethyl-1H-benz[e]indol-3-ium iodide (58464-25-8) → 1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide (1528736-18-6,56289-64-6)

Guidance literature:

With sodium acetate; In acetic anhydride; at 50 ℃;

DOI:10.1016/j.bmcl.2013.11.035

Reference yield: 80.0%

N-((1E,3E)-3-(phenylimino)prop-1-enyl)benzenamine hydrochloride (58467-94-0) + 1,1,2,3-tetramethyl-1H-benz[e]indol-3-ium iodide (58464-25-8) → 1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide (1528736-18-6,56289-64-6)

Guidance literature:

With sodium acetate; acetic anhydride; at 40 ℃; Inert atmosphere;

DOI:10.1021/acs.jmedchem.5b00475

Reference yield:

2,3,3-trimethylbenzo[e]indole (41532-84-7) → 1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide (1528736-18-6,56289-64-6)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / Reflux

2: sodium acetate / acetic anhydride / 50 °C

With sodium acetate; In acetic anhydride; acetonitrile;

DOI:10.1016/j.bmcl.2013.11.035

upstream raw materials:

phenyl[3-phenylaminoprop-2-en-1-ylidene]ammonium chloride

1,1,2,3-tetramethyl-1H-benz[e]indol-3-ium iodide

2,3,3-trimethylbenzo[e]indole

N-((1E,3E)-3-(phenylimino)prop-1-enyl)benzenamine hydrochloride

Downstream raw materials:

C₃₅H₃₆N₂