Cas no 113215-72-8 (4-tert-butylcalix[4]arene tetraacetic acid)

4-tert-butylcalix[4]arene tetraacetic acid structure
113215-72-8 structure
Product Name:4-tert-butylcalix[4]arene tetraacetic acid
CAS No:113215-72-8
MF:C52H64O12
MW:881.057376861572
CID:894595
PubChem ID:2733653
Update Time:2025-04-19

4-tert-butylcalix[4]arene tetraacetic acid Chemical and Physical Properties

Names and Identifiers

    • 4-tert-butylcalix[4]arene tetraacetic acid
    • 4-tert-Butylcalix[4]arene tetraacetic acid,95%
    • 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetic acid
    • MFCD01863237
    • AKOS026705986
    • SCHEMBL2184946
    • F1170-0402
    • 2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
    • 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(carboxymethoxy)pentacyclo[19.3.1.1?,?.1?,??.1??,??]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}acetic acid
    • NS00015816
    • 113215-72-8
    • 5,11,17,23-p-tert-Butyl-25,26,27,28-tetrakis-[(carboxy)methoxy]-calix[4]arene
    • 4-TERT-BUTYLCALIX[4!ARENE TETRAACETIC ACID
    • CHEMBL601099
    • Inchi： 1S/C52H64O12/c1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
    • InChI Key： ZETVCUDJYLSJEM-UHFFFAOYSA-N
    • SMILES： O(CC(=O)O)C1C2=CC(=CC=1CC1C=C(C=C(C=1OCC(=O)O)CC1C=C(C=C(C=1OCC(=O)O)CC1C=C(C=C(C=1OCC(=O)O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C

Computed Properties

  • Exact Mass: 880.43992
  • Monoisotopic Mass: 880.43977747g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 64
  • Rotatable Bond Count: 16
  • Complexity: 1300
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 12.6
  • Topological Polar Surface Area: 186?2

Experimental Properties

  • Color/Form: Not available
  • Density: 1.0154 (rough estimate)
  • Boiling Point: 770.08°C (rough estimate)
  • Refractive Index: 1.7500 (estimate)
  • PSA: 186.12
  • Solubility: Not available

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