4-tert-Butylcalix[4]arene - ≥98%(HPLC) , CAS No.60705-62-6

CAS: 60705-62-6 Cat. No.: T139065 Molecular Weight: 648.91 Beilstein Registry Number: 2033965 EC Number: 612-010-8 PubChem CID: 335377

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS000278329 | 5,11,17,23-tetra-tert-butylpentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol | 5,11,17,23-Tetratert-butylpentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(2

Storage

Room temperature

Shipped In

Normal

Overview

Starting material for further derivatization, including halogenation, acylation, and diazo coupling

Specifications

Synonyms

AKOS000278329 | 5, 11, 17, 23-tetra-tert-butylpentacyclo[19.3.1.1^{3, 7}.1^{9, 13}.1^{15, 19}]octacosa-1(25), 3, 5, 7(28), 9, 11, 13(27), 15(26), 16, 18, 21, 23-dodecaene-25, 26, 27, 28-tetrol | 5, 11, 17, 23-Tetratert-butylpentacyclo[19.3.1.1~3, 7~.1~9, 13~.1~15, 19~]octacosa-1(2

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189530
• Canonical Smiles: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)O)C(C)(C)C)C(C)(C)C)O
• IUPAC Name: 5,11,17,23-tetratert-butylpentacyclo[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-25,26,27,28-tetrol
• InChIKey: NVKLTRSBZLYZHK-UHFFFAOYSA-N
• INCHI: 1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
• Isomeric SMILES: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)O)C(C)(C)C)C(C)(C)C)O
• WGK Germany: 3
• PubChem CID: 335377
• Molecular Weight: 648.91
• Beilstein: 2033965
• Reaxy-Rn: 2033965

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzenoid - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, benzene, toluene. Insoluble in water
• Melt Point(°C): 300 °C
• Molecular Weight: 648.900 g/mol
• XLogP3: 13.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 648.418 Da
• Monoisotopic Mass: 648.418 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 840.000
• 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

References

1. Fang Shanfang, Dang Yuan-Ye, Li Haizhou, Li Hongxia, Liu Jiayong, Zhong Rongcui, Chen Yongzhi, Liu Shouping, Lin Shuimu.  (2022)  Membrane-Active Antibacterial Agents Based on Calix[4]arene Derivatives: Synthesis and Biological Evaluation.  Frontiers in Chemistry,      [PMID:35211455] [10.3389/fchem.2022.816741]

2. Chao Yu, Jian Lu, Jingwen Dai, Zeqing Dong, Xinyu Lin, Wendong Xing, Yilin Wu, Zhongfei Ma.  (2020)  Bio-inspired fabrication of Ester-functionalized imprinted composite membrane for rapid and high-efficient recovery of lithium ion from seawater.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:32272311] [10.1016/j.jcis.2020.03.091]

3. Yuanyuan Wang, Jicheng Xu, Dongya Yang, Tao Zhang, Fengxian Qiu, Jianming Pan.  (2018)  Calix[4]arenes functionalized dual-imprinted mesoporous film for the simultaneous selective recovery of lithium and rubidium.  APPLIED ORGANOMETALLIC CHEMISTRY,  32  (10): (e4511).  [PMID:] [10.1002/aoc.4511]

4. Yixin Kuang, Suxin Zhou, Cheng Mao, Xiaoying Feng, Juan Zheng, Gangfeng Ouyang.  (2024)  Cascading in-situ grown UiO-66 and alternative calix[n]arenes for high-resolution isomer separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129313]

5. Shuxin Wang, Hui Li, Gen Zhou, Jingmei Xu, Baoju Li, Xiangzi Wei, Zhe Wang.  (2025)  Bifunctional Sulfonatocalix[4]arene-MOF Fillers Enhance Proton Conductivity of Sulfonated Poly(Arylene Ether Ketone Sulfone) Membranes for Fuel Cells.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c07035]

6. Zitao Shen, Zhuo Wang, Pengfei Ye, Lihong Guo, Sheng Peng, Yuefan Liu, Yongsheng Cui, Juan Zheng, Gangfeng Ouyang.  (2025)  Highly hydrophobic calixarene polymers for efficient enrichment of polar nitrobenzene compounds.  TALANTA,      [PMID:39778492] [10.1016/j.talanta.2025.127555]

7. Yukun Hu, Min Wang, Longyu Tian, Guangming Liao, Zaijun Lu.  (2025)  Preparation of Sulfonate-Functionalized Cross-Linked Polysulfone-Benzoxazine/Calix[4]Arene Copolymer for Specific Adsorption of Methylene Blue.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.70097]