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4-TERT-BUTYL-1-(ETHOXY-CARBONYLMETHOXY)-THIACALIX[4]ARENE

4-TERT-BUTYL-1-(ETHOXY-CARBONYLMETHOXY)-THIACALIX[4]ARENE

Inquiry

Molecular Formula:

C56H72O12S4

Molecular Weight:

1065.42

CAS Number:

210706-03-9

Catalog Number:

210706-03-9

Product Information

Molecular Formula:

C56H72O12S4

Molecular Weight:

1065.42

Description

Applications: 4-tert-Butyl-1-(ethoxycarbonylmethoxy)thiacalix[4]arene is a calixarene capable of self-assembly into water-soluble nanoparticles with silver nitrate and fluorescein.

Synonyms

2,2',2'',2'''-[[5,11,17,23-tetrakis(1,1-dimethylethyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrayl]tetrakis(oxy)]tetrakis-Acetic acid 1,1',1'',1'''-tetraethyl ester stereoisomer||||2,2',2'',2'''-[[5,11,17,23-tetrakis(1,1-dimethylethyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrayl]tetrakis(oxy)]tetrakis-Acetic acid tetraethyl ester stereoisomer

IUPAC Name

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]acetate

Canonical SMILES

CCOC(=O)COC1=C2C=C(C=C1SC3=CC(=CC(=C3OCC(=O)OCC)SC4=CC(=CC(=C4OCC(=O)OCC)SC5=C(C(=CC(=C5)C(C)(C)C)S2)OCC(=O)OCC)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C56H72O12S4/c1-17-61-45(57)29-65-49-37-21-33(53(5,6)7)22-38(49)70-40-24-35(55(11,12)13)26-42(51(40)67-31-47(59)63-19-3)72-44-28-36(56(14,15)16)27-43(52(44)68-32-48(60)64-20-4)71-41-25-34(54(8,9)10)23-39(69-37)50(41)66-30-46(58)62-18-2/h21-28H,17-20,29-32H2,1-16H3

InChI Key

IGVIIKFHGZNQFL-UHFFFAOYSA-N

Boiling Point

955.4±65.0 °C(Predicted)

Density

1.177±0.06 g/cm3(Predicted)

Computed Properties

XLogP3

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

1064.39066242 g/mol

Monoisotopic Mass

1064.39066242 g/mol

Topological Polar Surface Area

243Å²

Heavy Atom Count

Formal Charge

Complexity

1440

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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4-TERT-BUTYL-1-(ETHOXY-CARBONYLMETHOXY)-THIACALIX[4]ARENE

Product Information

Computed Properties

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