ethyl 2-{[5,11,17,23,29,35-hexa-tert-butyl-38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate

• ChemBase ID: 158246
• Molecular Formular: C90H120O18
• Molecular Mass: 1489.905
• Monoisotopic Mass: 1488.847467
• SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)COc1c2Cc3cc(cc(c3OCC(=O)OCC)Cc3cc(cc(c3OCC(=O)OCC)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)OCC(=O)OCC)cc(c4)C(C)(C)C)OCC(=O)OCC)c3OCC(=O)OCC)C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C90H120O18/c1-25-97-73(91)49-103-79-55-31-57-39-68(86(10,11)12)41-59(80(57)104-50-74(92)98-26-2)33-61-43-70(88(16,17)18)45-63(82(61)106-52-76(94)100-28-4)35-65-47-72(90(22,23)24)48-66(84(65)108-54-78(96)102-30-6)36-64-46-71(89(19,20)21)44-62(83(64)107-53-77(95)101-29-5)34-60-42-69(87(13,14)15)40-58(81(60)105-51-75(93)99-27-3)32-56(79)38-67(37-55)85(7,8)9/h37-48H,25-36,49-54H2,1-24H3
• InChIKey: SRCAFCZTEHDYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5,11,17,23,29,35-hexa-tert-butyl-38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[5,11,17,23,29,35-hexa-tert-butyl-38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate
• Synonyms: 4-tert-Butylcalix[6]arene-hexaacetic acid hexaethyl ester; Cesium ionophore II; 4-叔丁基杯[6]芳烃-六乙酸六乙酯; 铯离子载体 II

Database IDs

• CAS Number: 92003-62-8
• MDL Number: MFCD01863235
• Beilstein Number: 3647841
• PubChem SID: 24888144; 162252382
• PubChem CID: 3660446

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 20.759186
• LogD (pH = 7.4): 20.759186
• Log P: 20.759186
• Molar Refractivity: 422.8116 cm^3
• Polarizability: 164.71805 Å^3
• Polar Surface Area: 213.18 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 257-263 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C90H120O18

DETAILS

Sigma Aldrich - 83757

General description
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Other Notes
Cesium ionophore1; ethylammonium-selective membrane electrode2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH