N,N-dimethyl-2-({5,11,17,23-tetra-tert-butyl-26,27,28-tris[(dimethylcarbamoyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl}oxy)acetamide

• ChemBase ID: 157877
• Molecular Formular: C60H84N4O8
• Molecular Mass: 989.33096
• Monoisotopic Mass: 988.62891567
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OCC(=O)N(C)C)Cc1cc(cc(c1OCC(=O)N(C)C)Cc1cc(cc(c1OCC(=O)N(C)C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)COc1c2Cc3cc(cc(c3OCC(=O)N(C)C)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC(=O)N(C)C)c3OCC(=O)N(C)C)C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C60H84N4O8/c1-57(2,3)45-25-37-21-39-27-46(58(4,5)6)29-41(54(39)70-34-50(66)62(15)16)23-43-31-48(60(10,11)12)32-44(56(43)72-36-52(68)64(19)20)24-42-30-47(59(7,8)9)28-40(55(42)71-35-51(67)63(17)18)22-38(26-45)53(37)69-33-49(65)61(13)14/h25-32H,21-24,33-36H2,1-20H3
• InChIKey: FTXOVFAXHOOZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-({5,11,17,23-tetra-tert-butyl-26,27,28-tris[(dimethylcarbamoyl)methoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl}oxy)acetamide
• IUPAC Traditional name: N,N-dimethyl-2-({5,11,17,23-tetra-tert-butyl-26,27,28-tris[(dimethylcarbamoyl)methoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl}oxy)acetamide
• Synonyms: tert-Butylcalix[4]arene-tetrakis(N,N-dimethylacetamide); 叔丁基杯[4]芳基-四(N,N-二甲基乙酰胺)

Database IDs

• CAS Number: 145237-45-2
• MDL Number: MFCD00800275
• Beilstein Number: 6172613
• PubChem SID: 162252013
• PubChem CID: 5147914

CALCULATED PROPERTIES

• Acid pKa: 16.046
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 10.390287
• LogD (pH = 7.4): 10.390287
• Log P: 10.390287
• Molar Refractivity: 290.266 cm^3
• Polarizability: 111.5864 Å^3
• Polar Surface Area: 118.16 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥240 °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%; ≥97.0% (TLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C60H84N4O8

DETAILS

Sigma Aldrich - 19734

General description
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Other Notes
Starting material for the synthesis of ionophores, e.g. a lead ionophore1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH