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PBFI

CAT: 0931-T87114-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87114-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124549-11-7
Target
Others
Related Pathways
Others
Bioactivity
PBFI is a widely used fluorescent indicator for determining intracellular concentrations of K+ [1].
Smiles
C(O)(=O)C1=C(C=2OC=3C(C2)=CC(OC)=C(C3)N4CCOCCOCCN(CCOCCOCC4)C5=C(OC)C=C6C(=C5)OC(=C6)C7=C(C(O)=O)C=C(C(O)=O)C=C7)C=CC(C(O)=O)=C1
Molecular Formula
C46H46N2O16
Molecular Weight
882.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[6-[16-[2-(2,4-Dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid
CAS Number124549-11-7
PubChem CID4250367
IUPAC Name4-[6-[16-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid
Molecular FormulaC46H46N2O16
Molecular Weight882.9
XLogP5.2
Topological Polar Surface Area237
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Heavy Atom Count64
Formal Charge0
Complexity1410
SMILES
COC1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)C(=O)O)C(=O)O)N4CCOCCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)O)C(=O)O)OC
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
Chemical Structure
2D Structure
2D structure of 4-[6-[16-[2-(2,4-Dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid
CAS: 124549-11-7
CID: 4250367
Formula: C46H46N2O16
MW: 882.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight882.9
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Exact Mass882.28473338
Monoisotopic Mass882.28473338
Topological Polar Surface Area237 Ų
Heavy Atom Count64
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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