4-(6-{16-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 130870
• Molecular Formular: C46H46N2O16
• Molecular Mass: 882.86124
• Monoisotopic Mass: 882.2847334
• SMILES: COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCCOCC1)c1cc2c(cc1OC)cc(o2)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O
• Canonical SMILES: COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C46H46N2O16/c1-57-41-23-29-21-39(31-5-3-27(43(49)50)19-33(31)45(53)54)63-37(29)25-35(41)47-7-11-59-15-17-61-13-9-48(10-14-62-18-16-60-12-8-47)36-26-38-30(24-42(36)58-2)22-40(64-38)32-6-4-28(44(51)52)20-34(32)46(55)56/h3-6,19-26H,7-18H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
• InChIKey: YOQMJMHTHWYNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-{16-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-(6-{16-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid
• Synonyms: PBFI

Database IDs

• CAS Number: 124549-11-7
• MDL Number: MFCD00083473
• PubChem SID: 162225148
• PubChem CID: 4250367

CALCULATED PROPERTIES

• Acid pKa: 2.7059
• H Acceptors: 16
• H Donor: 4
• LogD (pH = 5.5): -2.55259
• LogD (pH = 7.4): -7.9217143
• Log P: 5.3993163
• Molar Refractivity: 230.87 cm^3
• Polarizability: 91.382065 Å^3
• Polar Surface Area: 237.34 Å^2
• Rotatable Bonds: 10
• 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
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P6430

Application
Cell impermeable fluorescent probe for K+