2-(1-Benzyl-1H-pyrrol-2-yl)-4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazine (916334-62-8)

The 2-(1-Benzyl-1H-pyrrol-2-yl)-4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazine, with the cas registry number 916334-62-8, has the systematic name of 1,3-benzenediol, 4,4'-[6-[1-(phenylmethyl)-1H-pyrrol-2-yl]-1,3,5-triazine-2,4-diyl]bis-. And the molecular formula of the chemical is C₂₆H₂₀N₄O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.88; (4)ACD/LogD (pH 7.4): 5.79; (5)ACD/BCF (pH 5.5): 17349.12; (6)ACD/BCF (pH 7.4): 13909.7; (7)ACD/KOC (pH 5.5): 37619.39; (8)ACD/KOC (pH 7.4): 30161.44; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 124.52 Å²; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 126.15 cm³; (15)Molar Volume: 322.1 cm³; (16)Polarizability: 50.01×10^-24cm³; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 436.8 °C; (20)Enthalpy of Vaporization: 120.17 kJ/mol; (21)Boiling Point: 798.6 °C at 760 mmHg; (22)Vapour Pressure: 1.65E-26 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)Cn2cccc2c3nc(nc(n3)c4ccc(cc4O)O)c5ccc(cc5O)O
(2)InChI: InChI=1/C26H20N4O4/c31-17-8-10-19(22(33)13-17)24-27-25(20-11-9-18(32)14-23(20)34)29-26(28-24)21-7-4-12-30(21)15-16-5-2-1-3-6-16/h1-14,31-34H,15H2
(3)InChIKey: HGTSKSHPDKEBSJ-UHFFFAOYAM