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Cucurbit[7]uril (259886-50-5)

Identification
Name:Cucurbit[7]uril
Synonyms:Cucurbit[7]uril;2,18:3,17-Dimethano-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,14a,15a,17,18,19a,20a,21a,22a,23a,24a,25a,26a,27a,28a,29a,30a-octacosaazabispentaleno[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-cd:1',2',3'-gh]pentalene-1,4,6,8,10,12,14,16,19,21,23,25,27,29-tetradecone,tetradecahydro-, stereoisomer
CAS:259886-50-5
Molecular Formula: C42H42 N28 O14
Molecular Weight: 1162.96
Molecular Structure: (C42H42N28O14) Cucurbit[7]uril;2,18:3,17-Dimethano-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,14a,15a,17,18,19a,20a,21a,...
Properties
Density:2.69
Specification:

The Cucurbit[7]uril with the cas number 259886-50-5 is also called Curcubit[7]uril. Its molecular formula is C42H42N28O14. 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: 10.30; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 42; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 329.7Å2; (7)Index of Refraction: 2.366; (8)Molar Refractivity: 261.62 cm3; (9)Molar Volume: 432.2 cm3; (10)Polarizability: 103.71×10-24cm3; (11)Surface Tension: 331.9 dyne/cm.

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%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O
(2)InChI: InChI=1/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
(3)InChIKey: ZDOBFUIMGBWEAB-XGFHMVPTBQ

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