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7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-(CAS No. 52372-39-1)

7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino- C23H19N5O (cas 52372-39-1) Molecular Structure

52372-39-1 Structure

Identification and Related Records

【Name】
7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-
【CAS Registry number】
52372-39-1
【Synonyms】
C.I.505720
C.I. Solvent Red 197
Day-Glo Volga Red
Fluorol Red GK
Solvent Red197
【EINECS(EC#)】
257-885-3
【Molecular Formula】
C23H19N5O (Products with the same molecular formula)
【Molecular Weight】
381.42986
【Inchi】
InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3
【InChIKey】
FXFIDVQMNRVEGQ-UHFFFAOYSA-N
【Canonical SMILES】
CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C54)C#N)O2
【MOL File】
52372-39-1.mol

Chemical and Physical Properties

【Appearance】
Bright red powder
【Density】
1.33 g/cm3
【Boiling Point】
557.8 °C at 760 mmHg
【Refractive Index】
1.713
【Flash Point】
291.2 °C
【Water】
Insoluble in water
【Solubilities】
Insoluble in water
【Computed Properties】
Molecular Weight:381.42986 [g/mol]
Molecular Formula:C23H19N5O
XLogP3-AA:3.8
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:3
Exact Mass:381.15896
MonoIsotopic Mass:381.15896
Topological Polar Surface Area:77.9
Heavy Atom Count:29
Formal Charge:0
Complexity:803
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:3
Feature 3D Ring Count:5
Effective Rotor Count:3
Conformer Sampling RMSD:0.8
CID Conformer Count:2

Safety and Handling

【Specification】

The 7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino- is an organic compound with the molecular formula C23H19N5O. The systematic name of this chemical is 3-(diethylamino)-7-imino-7H-chromeno[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile. With the CAS registry number 52372-39-1, it is also named as Solvent Red 197. The product's categories is solvent dyestuff. In addition, it is bright red powder which is insoluble in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 4102; (6)ACD/BCF (pH 7.4): 7226; (7)ACD/KOC (pH 5.5): 11393; (8)ACD/KOC (pH 7.4): 20072; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.713; (13)Molar Refractivity: 111.614 cm3; (14)Molar Volume: 284.671 cm3; (15)Polarizability: 44.247×10-24 cm3; (16)Surface Tension: 54.897 dyne/cm; (17)Enthalpy of Vaporization: 83.977 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 381.15896; (21)MonoIsotopic Mass: 381.15896; (22)Topological Polar Surface Area: 77.9; (23)Heavy Atom Count: 29; (24)Complexity: 803.

Preparation of 7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-: It can be obtained by 4-diethylamino salicylaldehyde, 2-cyanomethyl benzimidazole and malononitrile. First, condensating 4-diethylamino salicylaldehyde and 2-cyanomethyl benzimidazole in DMF and then with malononitrile condensation, then closed loop to get the product.

Uses of this chemical: It is mainly used for coloring polystyrene, polyvinyl chloride, polycarbonate and other plastics. And it is particularly suitable for light-colored and transparent colors. In addition, it can be used for staining variety of resin and fiber.

People can use the following data to convert to the molecule structure. 
1. SMILES: CCN(CC)c3ccc4/C=C5/c2nc1ccccc1n2C(=N)C(\C#N)=C5\Oc4c3;
2. InChI: InChI=1/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3.

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