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Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(4-methoxyphenyl)- (6424-77-7)

Identification
Name:Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(4-methoxyphenyl)-
Synonyms:3,4,9,10-Perylenetetracarboxylic3,4:9,10-diimide, N,N'-bis(p-methoxyphenyl)- (7CI,8CI);2,9-Bis[4-methoxyphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H-tetrone;C.I. 71140;C.I. Pigment Red 190;C.I. Vat Red 29;Carbanthrene Scarlet R;FastRed H 888-0787;Fenanthren Scarlet R;Indanthren Scarlet R;Indanthrene ScarletRA;Indofast Brilliant Scarlet R 6500;N,N'-Bis(p-methoxyphenyl)perylene-3,4,9,10-tetracarboxylic diimide;PeryleneRed;Perylene Scarlet;Perylenetetracarboxylic acid di-p-anisidide;Pigment Red190;Reduced Scarlet R;Sumitone Fast Red 3BR;Supandai PLR-FC 222;Vat Red 29;Vat Scarlet R;
CAS:6424-77-7
EINECS: 229-187-9
Molecular Formula: C38H22N2O6
Molecular Weight: 602.6
InChI: InChI=1/C38H22N2O6/c1-45-21-7-3-19(4-8-21)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-5-9-22(46-2)10-6-20)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3
Molecular Structure: (C38H22N2O6) 3,4,9,10-Perylenetetracarboxylic3,4:9,10-diimide, N,N'-bis(p-methoxyphenyl)- (7CI,8CI);2,9-Bis[4-met...
Properties
Density:1.511 g/cm3
Refractive index:1.831
Appearance:Amaranthine powder
Specification:

The systematic name of Pigment Red 190 is 2,9-bis(4-methoxyphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone. With the CAS registry number 6424-77-7, it is also named as Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methoxyphenyl)-. The product's categories are organics and electronic. It is amaranthine powder which appreas dark red in acidic medium. The color is bright pale purple in concentrated sulfuric acid and diluted produces bright red precipitate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.2; (4)ACD/LogD (pH 7.4): 5.21; (5)ACD/BCF (pH 5.5): 5304.52; (6)ACD/BCF (pH 7.4): 5354.25; (7)ACD/KOC (pH 5.5): 16088.93; (8)ACD/KOC (pH 7.4): 16239.77; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.831; (13)Molar Refractivity: 175.33 cm3; (14)Molar Volume: 398.7 cm3; (15)Polarizability: 69.5×10-24 cm3; (16)Surface Tension: 79 dyne/cm; (17)Rotatable Bond Count: 4; (18)Exact Mass: 602.147786; (19)MonoIsotopic Mass: 602.147786; (20)Topological Polar Surface Area: 93.2; (21)Heavy Atom Count: 46; (22)Complexity: 1110.

Preparation of Pigment Red 190: Using 1,8-naphthalic anhydride as raw material. Through ammoniation, alkali fusion, we can get 3,4,9,10-perylene four formyl diimine. And then the product can be obtained by the condensation of anisidine and 3,4,9,10-perylene four formyl diimine. Finally, we can get the end product by refining, filtration, grinding and drying.

Uses of Pigment Red 190: It is used to dye cotton, viscose fiber, silk and polyvinyl alcohol. In addition, it is also used as senior outside industrial coatings and is one of the cars pigment species. Besides, it can also be used for plastics, paints and gravure inks.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=C9c4c3c(ccc2c1ccc7c5c1c(c(c23)cc4)ccc5C(=O)N(c6ccc(OC)cc6)C7=O)C(=O)N9c8ccc(OC)cc8;
2. InChI: InChI=1/C38H22N2O6/c1-45-21-7-3-19(4-8-21)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-5-9-22(46-2)10-6-20)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3.

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