5,11,17,23-tetra-tert-butyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

• ChemBase ID: 157472
• Molecular Formular: C40H48O4S4
• Molecular Mass: 721.06672
• Monoisotopic Mass: 720.24354402
• SMILES: CC(C)(C)c1cc2c(c(Sc3c(O)c(Sc4cc(cc(Sc5cc(C(C)(C)C)cc(S2)c5O)c4O)C(C)(C)C)cc(C(C)(C)C)c3)c1)O
• Canonical SMILES: CC(c1cc2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc(c1)c2O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C40H48O4S4/c1-37(2,3)21-13-25-33(41)26(14-21)46-28-16-23(39(7,8)9)18-30(35(28)43)48-32-20-24(40(10,11)12)19-31(36(32)44)47-29-17-22(38(4,5)6)15-27(45-25)34(29)42/h13-20,41-44H,1-12H3
• InChIKey: PDEJSTNRUYUEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,17,23-tetra-tert-butyl-2,8,14,20-tetrathiapentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• IUPAC Traditional name: 5,11,17,23-tetra-tert-butyl-2,8,14,20-tetrathiapentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• Synonyms: 4-tert-Butylthiacalix[4]arene; Cobalt(II) ionophore IV; 4-叔丁基硫桥杯[4]芳烃; 钴 (II) 离子载体 IV

Database IDs

• CAS Number: 182496-55-5
• MDL Number: MFCD04038412
• PubChem SID: 162251609
• PubChem CID: 5242247

CALCULATED PROPERTIES

• Acid pKa: 5.5806174
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 13.854508
• LogD (pH = 7.4): 10.580639
• Log P: 14.156476
• Molar Refractivity: 204.572 cm^3
• Polarizability: 83.8707 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C40H48O4S4

DETAILS

Sigma Aldrich - 11491

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH