Cucurbit[8]uril (259886-51-6)

The Cucurbit[8]uril with the cas number 259886-51-6 is also called 2,20:3,19-Dimethano-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,14a,15a,16a,17a,19,20,21a,22a,23a,24a,25a,26a,27a,28a,29a,30a,31a,32a,33a,34a-dotriacontaazabispentaleno[1''''',6''''':5'''',6'''',7'''']cycloocta[1'''',2'''',3'''':3''',4''']pentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-gh:1',2',3'-g'h']cycloocta[1,2,3-cd:5,6,7-c'd']dipentalene-1,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33-hexadecone,hexadecahydro-, stereoisomer. Its molecular formula is C₄₈H₄₈N₃₂O₁₆. This chemical belongs to the following product categories: (1)Amine-Functional Polymers; (2)Hydrophilic Polymers; (3)Polymer Science.

The properties of the chemical are: (1)ACD/LogP: 10.96; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 48; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 376.8 Å²; (7)Index of Refraction: 2.387; (8)Molar Refractivity: 299.003 cm³; (9)Molar Volume: 489.883 cm³; (10)Polarizability: 118.534×10^-24cm³; (11)Surface Tension: 343.335 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: C1N2C(=O)N3[C@@H]4[C@H]2N5C(=O)N4CN6C(=O)N7CN8[C@H]9N(C(=O)N2[C@H]9N(C8=O)CN4C(=O)N8CN9[C@H]%10N(C(=O)N%11[C@H]%10N(C9=O)CN9C(=O)N%10CN%12[C@H]%13N(C(=O)N%14[C@H]%13N(C%12=O)CN%12C(=O)N(C5)[C@H]5[C@@H]%12N(C%14)C(=O)N51)CN1[C@@H]%10[C@@H]9N(C1=O)C%11)CN1[C@@H]8[C@@H]4N(C1=O)C2)CN1[C@@H]7[C@@H]6N(C1=O)C3
(2)InChI: InChI=1/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
(3)InChIKey: CONWISUOKHSUDR-LBCLZKRDBI