nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol

• ChemBase ID: 152257
• Molecular Formular: C56H48O8
• Molecular Mass: 848.97552
• Monoisotopic Mass: 848.3349185
• SMILES: c1cc2c(c(c1)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2)O
• Canonical SMILES: Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)ccc5)O)ccc4)O)ccc3)O)ccc1)O
• InChI: InChI=1S/C56H48O8/c57-49-33-9-1-10-34(49)26-36-12-3-14-38(51(36)59)28-40-16-5-18-42(53(40)61)30-44-20-7-22-46(55(44)63)32-48-24-8-23-47(56(48)64)31-45-21-6-19-43(54(45)62)29-41-17-4-15-39(52(41)60)27-37-13-2-11-35(25-33)50(37)58/h1-24,57-64H,25-32H2
• InChIKey: HDPRHRZFFPXZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
• IUPAC Traditional name: nonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
• Synonyms: Calix[8]arene; 杯[8]芳烃; 冠8烯

Database IDs

• CAS Number: 82452-93-5
• MDL Number: MFCD04973078; MFCD00143914
• PubChem SID: 24885878; 162246402
• PubChem CID: 2724886

CALCULATED PROPERTIES

• Acid pKa: 7.395208
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): 14.300338
• LogD (pH = 7.4): 13.898934
• Log P: 14.30583
• Molar Refractivity: 253.7448 cm^3
• Polarizability: 95.727646 Å^3
• Polar Surface Area: 161.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >450°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (CH); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C56H48O8

DETAILS

Sigma Aldrich - 69066

Packaging
1 g in poly tube