4-tert-Butylcalix[4]arene

This chemical is called 4-tert-Butylcalix[4]arene, and its systematic name is 5,11,17,23-tetra-tert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol. With the molecular formula of C₄₄H₅₆O₄, its molecular weight is 648.91. The CAS registry number of this chemical is 60705-62-6. Additionally, its product categories are Pharmacetical; Calixarenes; Functional Materials; Macrocycles for Host-Guest Chemistry; Alcohols Synthetic Reagents; Monomers; Polymer Science ;Chelation / Complexation Compounds; Synthetic Reagents. However, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the 4-tert-Butylcalix[4]arene can be summarised as followings: (1)ACD/LogP: 13.52; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.519; (4)ACD/LogD (pH 7.4): 13.516; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 80.92 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 197.89 cm³; (15)Molar Volume: 592.586 cm³; (16)Polarizability: 78.45×10^-24cm³; (17)Surface Tension: 41.694 dyne/cm; (18)Density: 1.095 g/cm³; (19)Flash Point: 252.589 °C; (20)Enthalpy of Vaporization: 103.812 kJ/mol; (21)Boiling Point: 683.146 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The 4-tert-Butylcalix[4]arene could be obtained by the reactants of formaldehyde and 4-tert-butyl-phenol. This reaction needs the reagent of NaOH, and the solvent of H₂O. The yield is 57 %.

 

Uses of this chemical: The 4-tert-Butylcalix[4]arene could react with 1-bromo-butane to obtain the 5,11,17,23-tetra-t-butyl-25,26,27,28-tetrabutoxycalix[4]arene. This reaction needs the reagent of NaH, and the solvent of dimethylformamide. The yield is 75 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing to avoid contacting with skin and eyes. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)c1cc2c(c(c1)Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
2.InChI:  InChI=1/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
3.InChIKey: NVKLTRSBZLYZHK-UHFFFAOYAB