| CAS Number | 1041634-69-8 |
| Catalog Number | AG0096WV |
| Chemical Name | [4-[4-[3-Oxo-6′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3′-yl]-1-piperazinyl]butyl]triphenyl-phosphonium iodide |
| IUPAC Name | 4-[4-[3-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperazin-1-yl]butyl-triphenylphosphanium;iodide |
| InChI | InChI=1S/C52H53BN2O5P.HI/c1-50(2)51(3,4)60-53(59-50)38-26-28-45-47(36-38)57-48-37-39(27-29-46(48)52(45)44-25-15-14-24-43(44)49(56)58-52)55-33-31-54(32-34-55)30-16-17-35-61(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42;/h5-15,18-29,36-37H,16-17,30-35H2,1-4H3;1H/q+1;/p-1 |
| InChI Key | JPCCULDYUUMFAD-UHFFFAOYSA-M |
| MDL Number | MFCD22683825 |
| Molecular Formula | C52H53BIN2O5P |
| Molecular Weight | 954.6769 |
| SMILES | [I-].CC1(C)OB(OC1(C)C)c2ccc3c(Oc4cc(ccc4C35OC(=O)c6ccccc56)N7CCN(CCCC[P+](c8ccccc8)(c9ccccc9)c%10ccccc%10)CC7)c2 |
| Synonyms | MitoPY1,
1041634-69-8,
AKOS024458156,
[4-[4-[3-Oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3'-yl]-1-piperazinyl]butyl]triphenyl-phosphonium iodide,
[4-[4-[3-Oxo-6prime-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[isobenzofuran-1(3H),9prime-[9H]xanthen]-3prime-yl]-1-piperazinyl]butyl]triphenyl-phosphonium iodide,
|
| Complexity | 1430 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 954.283g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 62 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 954.693g/mol |
| Monoisotopic Mass | 954.283g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 60.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number