Name: | 1H,4H,12H,15H-2,14:3,13-Dimethano-5H,6H,7H,8H,9H,10H,11H,16H,17H,18H,19H,20H,21H,22H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,13,14,15a,16a,17a,18a,19a,20a,21a,22a-eicosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-cd:1',2',3'-gh]pentalene-1,4,6,8,10,12,15,17,19,21-decone,decahydro-, stereoisomer |
Specification: |
The Cucurbit[5]uril, with the CAS registry number 259886-49-2, belongs to the product categories of Amine-Functional Polymers; Hydrophilic Polymers and Polymer Science. What's more, this chemical's molecular formula is C30H30N20O10 and molecular weight is 830.69.
Physical properties about Cucurbit[5]uril are: (1) ACD/LogP: 7.35; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 7.35; (4) ACD/LogD (pH 7.4): 7.35; (5) #H bond acceptors: 30; (6) #H bond donors: 0; (7) #Freely Rotating Bonds: 0; (8) Polar Surface Area: 235.5 Å2; (9) Index of Refraction: 2.31; (10) Molar Refractivity: 186.87 cm3; (11) Molar Volume: 316.1 cm3; (12) Polarizability: 74.08 10-24cm3; (13) Surface Tension: 302.2 dyne/cm; (14) Density: 2.62 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O
(2) InChI: InChI=1/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+
(3) InChIKey: VKSVEHYLRGITRK-QVQDFVARBE
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