2-{(E)-2-[(3E)-2-Chloro-3-{(2E)-2-[3-(3-Isothiocyanatopropyl)-1,1-Dimethyl-1,3-Dihydro-2H-Benzo[E]Indol-2-Ylidene]Ethylidene}-1-Cyclohexen-1-Yl]Vinyl}-3-(3-Isothiocyanatopropyl)-1,1-Dimethyl-1H-Benzo[ E]Indolium Bromide
[CAS# 162411-31-6]

Identification

• Name: 2-{(E)-2-[(3E)-2-Chloro-3-{(2E)-2-[3-(3-Isothiocyanatopropyl)-1,1-Dimethyl-1,3-Dihydro-2H-Benzo[E]Indol-2-Ylidene]Ethylidene}-1-Cyclohexen-1-Yl]Vinyl}-3-(3-Isothiocyanatopropyl)-1,1-Dimethyl-1H-Benzo[ E]Indolium Bromide
• Synonyms: 1,1′-Bis(3-isothiocyanatopropyl)-11-chloro-4,5:4′,5′-dibenzo-3,3,3′,3′-tetramethyl-10,12-trimethylenindotricarbocyanine bromide; NIR 5e; 90487_FLUKA
• Molecular Formula: C₄₆H₄₆BrClN₄S₂
• Molecular Weight: 834.37
• CAS Registry Number: 162411-31-6
• SMILES: [Br-].S=C=N/CCC[N+]=3c2ccc1c(cccc1)c2C(C=3\C=C\C7=C(/Cl)\C(=C\C=C6\N(c5ccc4ccccc4c5C6(C)C)CCC\N=C=S)CCC7)(C)C
• InChI: 1S/C46H46ClN4S2.BrH/c1-45(2)40(50(28-10-26-48-30-52)38-22-18-32-12-5-7-16-36(32)42(38)45)24-20-34-14-9-15-35(44(34)47)21-25-41-46(3,4)43-37-17-8-6-13-33(37)19-23-39(43)51(41)29-11-27-49-31-53;/h5-8,12-13,16-25H,9-11,14-15,26-29H2,1-4H3;1H/q+1;/p-1
• InChIKey: NTQGWDKAUSUQIS-UHFFFAOYSA-M

Properties

• Refractive index: (Cal.)