27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[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-dodecaen-25-yl benzoate

• ChemBase ID: 137417
• Molecular Formular: C65H68O7
• Molecular Mass: 961.23122
• Monoisotopic Mass: 960.49650452
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OC(=O)c1ccccc1)Cc1cc(cc(c1OC(=O)c1ccccc1)Cc1cc(cc(c1OC(=O)c1ccccc1)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: O=C(c1ccccc1)Oc1c2Cc3cc(cc(c3OC(=O)c3ccccc3)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC(=O)c1ccccc1)c3O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C65H68O7/c1-62(2,3)51-32-43-28-45-34-52(63(4,5)6)36-47(56(45)70-59(67)40-22-16-13-17-23-40)30-49-38-54(65(10,11)12)39-50(58(49)72-61(69)42-26-20-15-21-27-42)31-48-37-53(64(7,8)9)35-46(29-44(33-51)55(43)66)57(48)71-60(68)41-24-18-14-19-25-41/h13-27,32-39,66H,28-31H2,1-12H3
• InChIKey: NCZNYSJLIGBKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[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-dodecaen-25-yl benzoate
• IUPAC Traditional name: 27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[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-dodecaen-25-yl benzoate
• Synonyms: 4-tert-Butylcalix[4]arene tribenzoate; 4-叔丁基杯[4]芳烃三苯甲酸酯

Database IDs

• CAS Number: 135549-06-3
• MDL Number: MFCD00210029
• Beilstein Number: 4901423
• PubChem SID: 162231680
• PubChem CID: 5147915

CALCULATED PROPERTIES

• Acid pKa: 10.323832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 19.228136
• LogD (pH = 7.4): 19.227627
• Log P: 19.228142
• Molar Refractivity: 291.002 cm^3
• Polarizability: 111.705574 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥300 °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%
• Empirical Formula (Hill Notation): C65H68O7