| CAS Number | 1199576-10-7 |
| Catalog Number | AG0096WY |
| Chemical Name | PO-1 |
| IUPAC Name | 6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one |
| InChI | InChI=1S/C32H32BNO5/c1-30(2)31(3,4)39-33(38-30)20-13-14-24-26(18-20)36-28-22-11-8-16-34-15-7-9-19(27(22)34)17-25(28)32(24)23-12-6-5-10-21(23)29(35)37-32/h5-6,10,12-14,17-18H,7-9,11,15-16H2,1-4H3 |
| InChI Key | KNTNXZHHCPNNGB-UHFFFAOYSA-N |
| MDL Number | MFCD26792593 |
| Molecular Formula | C32H32BNO5 |
| Molecular Weight | 521.4112 |
| SMILES | O=C1OC2(C3=CC4=C5C(CCCN5CCC4)=C3OC6=C2C=CC(B7OC(C)(C(C)(O7)C)C)=C6)C8=C1C=CC=C8 |
| Synonyms | PO-1,
Peroxy Orange 1,
1199576-10-7,
PO-1,
SCHEMBL12564570,
AKOS024458426,
2',3',6',7'-Tetrahydro-12'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[isobenzofuran-1(3H),9'-[1H,5H,9H]xantheno[2,3,4-ij]quinolizin]-3-one,
PO1,
|
| Complexity | 987 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 521.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 521.42g/mol |
| Monoisotopic Mass | 521.237g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 57.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number