Calix[8]arene - ≥90% , CAS No.82452-93-5

CAS: 82452-93-5 Cat. No.: C101184 Molecular Weight: 848.98 EC Number: 677-030-1

GRADE & PURITY ≥90%

Synonyms

SCHEMBL12168748 | Calix(8)arene | MFCD00143914 | Calix[8]arene, technical, >=90% (CH) | W-203872 | nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3(56),4,6,9(55),10,12,15(54),16,18,21(53),22,24,27,29,31(52),33,35,37(51

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL12168748 | Calix(8)arene | MFCD00143914 | Calix[8]arene, technical, >=90% (CH) | W-203872 | nonacyclo[43.3.1.13, 7.19, 13.115, 19.121, 25.127, 31.133, 37.139, 43]hexapentaconta-1(49), 3(56), 4, 6, 9(55), 10, 12, 15(54), 16, 18, 21(53), 22, 24, 27, 29, 31(52), 33, 35, 37(51

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488192314
• Canonical Smiles: C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=C(C(=CC=C5)CC6=CC=CC(=C6O)CC7=CC=CC(=C7O)CC8=CC=CC(=C8O)CC9=CC=CC1=C9O)O)O)O)O
• IUPAC Name: nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3(56),4,6,9(55),10,12,15(54),16,18,21(53),22,24,27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55,56-octol
• InChIKey: HDPRHRZFFPXZIL-UHFFFAOYSA-N
• 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
• Isomeric SMILES: C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=C(C(=CC=C5)CC6=CC=CC(=C6O)CC7=CC=CC(=C7O)CC8=CC=CC(=C8O)CC9=CC=CC1=C9O)O)O)O)O
• WGK Germany: 3
• Molecular Weight: 848.98
• Reaxy-Rn: 4349134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4349134&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Sparingly soluble in water (5.8E-6 g/L) (25°C).
• Molecular Weight: 849.000 g/mol
• XLogP3: 12.500
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 848.335 Da
• Monoisotopic Mass: 848.335 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1