-
Name
CUCURBIT(5)URIL
- EINECS
- CAS No. 259886-49-2
- Article Data6
- CAS DataBase
- Density 2.62 g/cm3
- Solubility aqueous acid: soluble
- Melting Point
- Formula C30H30N20O10
- Boiling Point
- Molecular Weight 830.696
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Cucurbit[5]uril;
- PSA 235.50000
- LogP -5.96200
Cucurbit[5]uril 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) Surface Tension: 302.2 dyne/cm; (13) Density: 2.62 g/cm3; (14) Polarizability: 74.08×10-24 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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