1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione,2-octadecyl-

The systematic name of Solvent yellow 98 is 2-octadecyl-1H-benzo[3,4]isothiochromeno[7,8,1-def]isoquinoline-1,3(2H)-dione. With the CAS registry number 12671-74-8, it is also named as 1H-Thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione, 2-octadecyl-. The product's categories are organics; solvent dyestuff. It is orange powder which is insoluble in water, and soluble in organic solvents. In addition, it is used for coloring a variety of plastics.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 12.33; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.33; (4)ACD/LogD (pH 7.4): 12.33; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 17; (8)Index of Refraction: 1.6; (9)Molar Refractivity: 170.03 cm³; (10)Molar Volume: 496.7 cm³; (11)Polarizability: 67.4×10^-24 cm³; (12)Surface Tension: 47.8 dyne/cm; (13)Density: 1.118 g/cm³; (14)Flash Point: 377.1 °C; (15)Enthalpy of Vaporization: 102.46 kJ/mol; (16)Boiling Point: 699.9 °C at 760 mmHg; (17)Vapour Pressure: 1.94E-19 mmHg at 25°C; (18)Rotatable Bond Count: 17; (19)Exact Mass: 555.3171; (20)MonoIsotopic Mass: 555.3171; (21)Topological Polar Surface Area: 62.7; (22)Heavy Atom Count: 40; (23)Complexity: 800.

Preparation of Solvent yellow 98: It is made by 4-nitro-1,8-naphthalic anhydride, 2-aminothiophenol and octadecyl amine. Firstly, condensating 4-nitro-1,8- naphthalic anhydride with o-aminothiophenol to obtain sulfide compounds, and then condensating with octadecyl amine to get naphthalic imide intermediate, and finally diazotizating free amino and closed-loop in the presence of copper sulfate, the product can be obtained by treatment of liquid caustic soda. After filtration, drying and grinding, we can get the crude product.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=C4N(C(=O)c2ccc1c5ccccc5Sc3c1c2c4cc3)CCCCCCCCCCCCCCCCCC;
2. InChI: InChI=1/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3.