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Home > Boronic Acids > 1041634-69-8
1041634-69-8 | [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
CAS No: 1041634-69-8 Catalog No: AG0096WV MDL No:
Product Description
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
CAS Number:
1041634-69-8
Molecular Formula:
C52H53BIN2O5P
Molecular Weight:
954.6769
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
SMILES:
O=C1OC2(c3c1cccc3)c1ccc(cc1Oc1c2ccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCN(CC1)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
Properties
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
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