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66042-27-1 | 1,8-dimethyl-4-(4-nitrophenyl)-6,7-diphenyl-2,5-dioxa-3-azabicyclo[4.3.0]nona-3,7-diene
CAS No: 66042-27-1 Catalog No: AG00H8WM MDL No:
Product Description
Catalog Number:
AG00H8WM
Chemical Name:
1,8-dimethyl-4-(4-nitrophenyl)-6,7-diphenyl-2,5-dioxa-3-azabicyclo[4.3.0]nona-3,7-diene
CAS Number:
66042-27-1
Molecular Formula:
C26H22N2O4
Molecular Weight:
426.4639
IUPAC Name:
6,7a-dimethyl-3-(4-nitrophenyl)-4a,5-diphenyl-7H-cyclopenta[e][1,4,2]dioxazine
InChI:
InChI=1S/C26H22N2O4/c1-18-17-25(2)26(21-11-7-4-8-12-21,23(18)19-9-5-3-6-10-19)31-24(27-32-25)20-13-15-22(16-14-20)28(29)30/h3-16H,17H2,1-2H3
InChI Key:
QYIZWGPNEMYKDX-UHFFFAOYSA-N
SMILES:
CC1=C(c2ccccc2)C2(C(C1)(C)ON=C(O2)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
NSC Number:
305333
Properties
Complexity:
782
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.158g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.472g/mol
Monoisotopic Mass:
426.158g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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