NSC 320254

The NSC 320254, with the CAS registry number 77712-45-9, is also known as CID5479817. This chemical's molecular formula is C₂₂H₁₀Cl₂N₈O₂S₂ and molecular weight is 553.4032. In addition, its systematic name (6Z,6'E)-6,6'-(6,13-dichlorobis[1,2,4]triazolo[3,4-b:3,4-b']benzo[1,2-e:4,5-e']bis[1,3,4]thiadiazine-3,10(2H,9H)-diylidene)biscyclohexa-2,4-dien-1-one.

Physical properties of NSC 320254: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 32.82; (6)ACD/BCF (pH 7.4): 32.82; (7)ACD/KOC (pH 5.5): 423.22; (8)ACD/KOC (pH 7.4): 423.22; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)Index of Refraction: 1.994; (12)Molar Refractivity: 138.85 cm³; (13)Molar Volume: 278.6 cm³; (14)Surface Tension: 97.2 dyne/cm; (15)Density: 1.98 g/cm³; (16)Flash Point: 315.6 °C; (17)Enthalpy of Vaporization: 89.09 kJ/mol; (18)Boiling Point: 598.3 °C at 760 mmHg; (19)Vapour Pressure: 2.83E-14 mmHg at 25°C.

Preparation of NSC 320254: this chemical can be prepared by 2,3,5,6-tetrachloro-[1,4]benzoquinone and 2-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenol. This reaction will need reagent NaOAc and solvent ethanol. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C2NN=C3N2N=C4C(=C(C5=NN6C(=C7C=CC=CC7=O)NN=C6SC5=C4Cl)Cl)S3)C(=O)C=C1
(2)Isomeric SMILES: C1=C/C(=C\2/NN=C3N2N=C4C(=C(C5=NN6/C(=C\7/C=CC=CC7=O)/NN=C6SC5=C4Cl)Cl)S3)/C(=O)C=C1
(3)InChI: InChI=1S/C22H10Cl2N8O2S2/c23-13-15-17(35-21-27-25-19(31(21)29-15)9-5-1-3-7-11(9)33)14(24)16-18(13)36-22-28-26-20(32(22)30-16)10-6-2-4-8-12(10)34/h1-8,25-26H/b19-9-,20-10+
(4)InChIKey: FHXMRSXHCNDISQ-KFSYKRRRSA-N