(5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{16-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate

• ChemBase ID: 156013
• Molecular Formular: C58H62N2O24
• Molecular Mass: 1171.11188
• Monoisotopic Mass: 1170.36925087
• SMILES: CC(=O)OCOC(=O)c1ccc(c(c1)C(=O)OCOC(=O)C)c1cc2cc(c(cc2o1)N1CCOCCOCCN(CCOCCOCC1)c1cc2c(cc1OC)cc(o2)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)OC
• Canonical SMILES: COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C
• InChI: InChI=1S/C58H62N2O24/c1-35(61)75-31-79-55(65)39-7-9-43(45(23-39)57(67)81-33-77-37(3)63)51-25-41-27-53(69-5)47(29-49(41)83-51)59-11-15-71-19-21-73-17-13-60(14-18-74-22-20-72-16-12-59)48-30-50-42(28-54(48)70-6)26-52(84-50)44-10-8-40(56(66)80-32-76-36(2)62)24-46(44)58(68)82-34-78-38(4)64/h7-10,23-30H,11-22,31-34H2,1-6H3
• InChIKey: AUKRBWNSOWVABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{16-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate
• IUPAC Traditional name: (5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{16-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate
• Synonyms: Potassium indicator PBFI-AM; Potassium-binding benzofuran isophthalate-AM; PBFI-AM

Database IDs

• CAS Number: 124549-23-1
• MDL Number: MFCD00083475
• PubChem SID: 162250151; 24886968
• PubChem CID: 3283499

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): 6.22739
• LogD (pH = 7.4): 6.22739
• Log P: 6.22739
• Molar Refractivity: 290.9596 cm^3
• Polarizability: 117.69452 Å^3
• Polar Surface Area: 298.54 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 334 nm; λem 525 nm (with Na); λex 370 nm; λem 540 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥90% (HPLC); ≥98.0% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C58H62N2O24

DETAILS

Sigma Aldrich - 76275

Application
suitable for the detection of K+
Other Notes
Cell permeant deriv. of fluorescent indicator for mitochondrial potassium1,2,3

Sigma Aldrich - P6555

Application
Cell permeable fluorescent probe for potassium.