Tetra-tert-butyl(tetrahydroxy)calix[4]arene

Product Information

Molecular Formula:
C44H56O4
Molecular Weight:
648.91
Description
4-tert-Butylcalix[4]arene is a natural product found in Streptomyces.
Synonyms
4-tert-Butylcalix[4]arene; 5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene; 5,11,17,23-Tetratert-butylpentacyclo(19.3.1.1(3,7).1(9,13).1(15,19))octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol; Tetra-tert-butyl(tetrahydroxy)calix[4]arene; 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol; Ethyl 2-{[5,11,17,23-tetra(tert-butyl)-26,27,28-tris(2-ethoxy-2-oxyethoxy)pentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,; 4-t-butylcalix[4]arene
IUPAC Name
5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
Canonical SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)O)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/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
InChI Key
NVKLTRSBZLYZHK-UHFFFAOYSA-N
Boiling Point
683.1ºC at 760 mmHg
Melting Point
>300ºC
Flash Point
Not applicable
Purity
95%
Density
1.095 g/cm3
Appearance
WHITE TO OFF-WHITE SOLID, POWDER OR CRYSTALS

Computed Properties

XLogP3
13
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
648.41786026 g/mol
Monoisotopic Mass
648.41786026 g/mol
Topological Polar Surface Area
80.9Ų
Heavy Atom Count
48
Formal Charge
0
Complexity
840
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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