p-t-Octylcalix[5]arene

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Basic information

Standard SMILES: CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)C2
InChIKey: VOYSOXGRCXMILG-UHFFFAOYSA-N
Molecular formula: C75H110O5
Average molar mass: 1,091.7 g/mol
Monoisotopic mass: 1,090.83532661

Names & identifiers

Preferred name: p-t-Octylcalix[5]arene
IUPAC: 5,11,17,23,29-pentakis(2,4,4-trimethylpentan-2-yl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

Names & synonyms

NSC634596p-t-octylcalix[5]areneCHEMBL1968907NSC-634596NCI60_011516pentakis(1,1,3,3-tetramethylbutyl)[?]pentol5,11,17,23,29-Pentakis(1,1,3,3-tetramethylbutyl)hexacyclo[25.3.1.1~3,7~.1~9,13~.1~15,19~.1~21,25~]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol

Database identifiers

PubChem CID: 366249
ChEMBL: CHEMBL1968907

Properties

Computed structural properties

XLogP: 24.8
Topological polar surface area: 101 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Rotatable bonds: 15
Heavy atoms: 80
Formal charge: 0
Complexity: 1,570

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Compound notes

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