Cinchonan,9,9''-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6'-methoxy-, (8a,9R)-(8''a,9''R)- (140924-50-1)

The Hydroquinine 1,4-phthalazinediyl diether, with the CAS registry number 140924-50-1, is also known as (DHQ)2PHAL. This chemical's molecular formula is C₄₈H₅₄N₆O₄ and molecular weight is 778.98. Its systematic name is called (8α,9R,8'''α,9'''R)-9,9'-[phthalazine-1,4-diylbis(oxy)]bis(6'-methoxy-10,11-dihydrocinchonan). When you are using this chemical, please be cautious about it. You should not breathe its dust. and avoid contacting it with skin and eyes.

Physical properties of Hydroquinine 1,4-phthalazinediyl diether: (1)ACD/LogP: 8.15; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 433; (6)ACD/BCF (pH 7.4): 1690; (7)ACD/KOC (pH 5.5): 180; (8)ACD/KOC (pH 7.4): 702; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 228.279 cm³; (14)Molar Volume: 598.542 cm³; (15)Surface Tension: 68.854 dyne/cm; (16)Density: 1.301 g/cm³; (17)Melting Point: 178 °C (dec.); (18)alpha: 336 ^o (c=1.2 in MeOH).

You can still convert the following datas into molecular structure:
(1)SMILES: O(c%10cc1c(nccc1[C@@H](Oc7nnc(O[C@H](c2c3cc(OC)ccc3ncc2)[C@H]4N5CC[C@@H](C4)[C@@H](CC)C5)c6ccccc67)[C@H]8N9CC[C@@H](C8)[C@@H](CC)C9)cc%10)C
(2)InChI: InChI=1/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1
(3)InChIKey: YUCBLVFHJWOYDN-PDNPBWJSBM