1,3-Dimethoxy-4-tert-butylcalix(4)arene - ≥98% , CAS No.122406-45-5

CAS: 122406-45-5 Cat. No.: D1025440 Molecular Weight: 677 PubChem CID: 2724888

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OC)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OC)C(C)(C)C)C(C)(C)C)O
• IUPAC Name: 5,11,17,23-tetratert-butyl-26,28-dimethoxypentacyclo[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-dodecaene-25,27-diol
• InChIKey: SDNQRJYYUPMBIV-UHFFFAOYSA-N
• INCHI: 1S/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3
• Isomeric SMILES: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OC)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OC)C(C)(C)C)C(C)(C)C)O
• PubChem CID: 2724888
• Molecular Weight: 677

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Molecular Weight: 677.000 g/mol
• XLogP3: 13.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 676.449 Da
• Monoisotopic Mass: 676.449 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 949.000
• 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