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Home > Other Heterocycles > 234075-45-7
234075-45-7 | 3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-N-1,10-phenanthrolin-5-yl-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxamide
CAS No: 234075-45-7 Catalog No: AG01EQ9H MDL No:
Product Description
Catalog Number:
AG01EQ9H
Chemical Name:
3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-N-1,10-phenanthrolin-5-yl-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxamide
CAS Number:
234075-45-7
Molecular Formula:
C37H21Cl2N3O8
Molecular Weight:
706.4839
IUPAC Name:
[6'-acetyloxy-2',7'-dichloro-3-oxo-5-(1,10-phenanthrolin-5-ylcarbamoyl)spiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
InChI:
InChI=1S/C37H21Cl2N3O8/c1-17(43)47-31-15-29-24(13-26(31)38)37(25-14-27(39)32(48-18(2)44)16-30(25)49-29)23-8-7-20(11-22(23)36(46)50-37)35(45)42-28-12-19-5-3-9-40-33(19)34-21(28)6-4-10-41-34/h3-16H,1-2H3,(H,42,45)
InChI Key:
INOXUAMBIQQWOK-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3ccc(c1)C(=O)Nc1cc2cccnc2c2c1cccn2)Cl
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
705.071g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
706.488g/mol
Monoisotopic Mass:
705.071g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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