5,11,17,23-tetrakis(propan-2-yl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

• ChemBase ID: 156743
• Molecular Formular: C40H48O4
• Molecular Mass: 592.80672
• Monoisotopic Mass: 592.35526002
• SMILES: CC(C)c1cc2c(c(c1)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)C)C(C)C)C(C)C)O
• Canonical SMILES: CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)C(C)C)O)c3O)C(C)C)C(C)C)C
• InChI: InChI=1S/C40H48O4/c1-21(2)25-9-29-17-31-11-26(22(3)4)13-33(38(31)42)19-35-15-28(24(7)8)16-36(40(35)44)20-34-14-27(23(5)6)12-32(39(34)43)18-30(10-25)37(29)41/h9-16,21-24,41-44H,17-20H2,1-8H3
• InChIKey: UHLRPXXFPYMCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,17,23-tetrakis(propan-2-yl)pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• IUPAC Traditional name: 5,11,17,23-tetraisopropylpentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• Synonyms: 4-Isopropylcalix[4]arene; 4-异丙基杯[4]芳烃

Database IDs

• CAS Number: 97998-55-5
• MDL Number: MFCD00066279
• Beilstein Number: 6258094
• PubChem SID: 162250880; 24881468
• PubChem CID: 366247

CALCULATED PROPERTIES

• Acid pKa: 9.764438
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 12.132928
• LogD (pH = 7.4): 12.131086
• Log P: 12.132952
• Molar Refractivity: 183.6356 cm^3
• Polarizability: 69.67926 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥290 °C

Safety Information

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

Product Information

• Purity: ≥94% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C40H48O4

DETAILS

Sigma Aldrich - 59375

Other Notes
Selective complexing agent; e.g. extractive crystallisation of aromatics1,2