5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis[2-(diphenylphosphoroso)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene

• ChemBase ID: 158162
• Molecular Formular: C100H108O8P4
• Molecular Mass: 1561.817764
• Monoisotopic Mass: 1560.69946694
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cc(cc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cc(cc(c1OCCP(=O)(c1ccccc1)c1ccccc1)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCCP(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(c1cc2Cc3cc(cc(c3OCCP(=O)(c3ccccc3)c3ccccc3)Cc3cc(cc(Cc4c(c(Cc(c1)c2OCCP(=O)(c1ccccc1)c1ccccc1)cc(c4)C(C)(C)C)OCCP(=O)(c1ccccc1)c1ccccc1)c3OCCP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C100H108O8P4/c1-97(2,3)81-65-73-61-75-67-82(98(4,5)6)69-77(94(75)106-54-58-110(102,87-41-25-15-26-42-87)88-43-27-16-28-44-88)63-79-71-84(100(10,11)12)72-80(96(79)108-56-60-112(104,91-49-33-19-34-50-91)92-51-35-20-36-52-92)64-78-70-83(99(7,8)9)68-76(95(78)107-55-59-111(103,89-45-29-17-30-46-89)90-47-31-18-32-48-90)62-74(66-81)93(73)105-53-57-109(101,85-37-21-13-22-38-85)86-39-23-14-24-40-86/h13-52,65-72H,53-64H2,1-12H3
• InChIKey: JTLQADIQVNKIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis[2-(diphenylphosphoroso)ethoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene
• IUPAC Traditional name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis[2-(diphenylphosphoroso)ethoxy]pentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene
• Synonyms: tert-Butyl-calix[4]arene tetrakis[2-(diphenylphosphoryl)ethyl ether]; Calcium ionophore VI; 叔丁基-杯[4]芳烃四[2-(二苯基磷酰基)乙醚]; 钙离子载体 VI

Database IDs

• CAS Number: 171979-66-1
• MDL Number: MFCD16657112
• PubChem SID: 24886397; 162252298
• PubChem CID: 16218443

CALCULATED PROPERTIES

• Acid pKa: 19.204746
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 24.8868
• LogD (pH = 7.4): 24.8868
• Log P: 24.8868
• Molar Refractivity: 465.406 cm^3
• Polarizability: 182.59743 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C100H108O8P4

DETAILS

Sigma Aldrich - 72385

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH