5,11,17,23-tetra-tert-butyl-26,28-bis[2-(methylsulfanyl)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

• ChemBase ID: 157901
• Molecular Formular: C50H68O4S2
• Molecular Mass: 797.20252
• Monoisotopic Mass: 796.45590266
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OCCSC)Cc1cc(cc(c1O)Cc1cc(cc(c1OCCSC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: CSCCOc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)OCCSC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C50H68O4S2/c1-47(2,3)39-23-31-19-35-27-41(49(7,8)9)29-37(45(35)53-15-17-55-13)21-33-25-40(48(4,5)6)26-34(44(33)52)22-38-30-42(50(10,11)12)28-36(20-32(24-39)43(31)51)46(38)54-16-18-56-14/h23-30,51-52H,15-22H2,1-14H3
• InChIKey: DKWOMOMMOUZRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,17,23-tetra-tert-butyl-26,28-bis[2-(methylsulfanyl)ethoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
• IUPAC Traditional name: 5,11,17,23-tetra-tert-butyl-26,28-bis[2-(methylsulfanyl)ethoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
• Synonyms: O,O″-Bis[2-(methylthio)ethyl]-tert-butylcalix[4]arene; Silver ionophore IV; O,O″-双[2-(甲硫基)乙基]-叔-丁基杯[4]芳烃; 银离子载体 IV

Database IDs

• CAS Number: 145237-25-8
• MDL Number: MFCD00467948
• Beilstein Number: 6170641
• PubChem SID: 24849076; 162252037
• PubChem CID: 5229916

CALCULATED PROPERTIES

• Acid pKa: 10.027879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 15.209654
• LogD (pH = 7.4): 15.20865
• Log P: 15.209666
• Molar Refractivity: 244.7524 cm^3
• Polarizability: 94.38358 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C50H68O4S2

DETAILS

Sigma Aldrich - 15094

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ag-ionophore with excellent characteristics1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH