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56289-64-6

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Basic Information
CAS No.: 56289-64-6
Name: 1,1',3,3,3',3'-HEXAMETHYL-4,5,4',5'-DIBENZOINDO-DICARBOCYANINE
Article Data: 2
Molecular Structure:
Molecular Structure of 56289-64-6 (1,1',3,3,3',3'-HEXAMETHYL-4,5,4',5'-DIBENZOINDO-DICARBOCYANINE)
Formula: C35H35IN2
Molecular Weight: 610.581
Synonyms: 1H-Benz[e]indolium,2-[5-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)-1,3-pentadienyl]-1,1,3-trimethyl-,iodide (9CI);1,1',3,3,3',3'-Hexamethyl-4,4',5,5'-dibenzoindodicarbocyanineiodide;1,3,3,1',3',3'-Hexamethyl-4,5,4',5'-dibenzoindodicarbocyanine iodide;IR 676 iodide;NK 3375;PD 686;
Melting Point: 270 °C (dec.)(lit.)
Hazard Symbols: ToxicT
Risk Codes: 61-42/43
Safety: 53-22-36/37/39-45
PSA: 6.25000
LogP: 5.45070
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Specification

The 1,1',3,3,3',3'-Hexamethyl-4,5,4',5'-dibenzoindodicarbocyanine iodide with the CAS number 56289-64-6 is also called 1H-Benz[e]indolium,2-[5-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)-1,3-pentadien-1-yl]-1,1,3-trimethyl-,iodide (1:1). The systematic name is 1,1,3-trimethyl-2-[(1E,3E,5E)-5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-1H-benzo[e]indolium iodide. Its molecular formula is C35H35IN2.

While using the 1,1',3,3,3',3'-Hexamethyl-4,5,4',5'-dibenzoindodicarbocyanine iodide, you should be very cautious. This chemical may cause harm to the unborn child. It may cause sensitization by inhalation and skin contact.  Therefore, you should take the following instructions. Firstly, you should not breathe dust. Secondly, you should wear suitable protective clothing, gloves and eye/face protection. Thirdly, you should avoid this chemical exposure - obtain special instructions before use. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [I-].c2c1ccc6c(c1ccc2)C(C(=C/C=C/C=C/C5=[N+](/c4ccc3c(cccc3)c4C5(C)C)C)\N6C)(C)C
(2)InChI: InChI=1/C35H35N2.HI/c1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;/h7-23H,1-6H3;1H/q+1;/p-1
(3)InChIKey: PXXBSYXTQAWFHV-REWHXWOFAA