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78807-70-2 | 10-((4,5-DIHYDRO-5-(2-NITROPHENYL)-3-(4-NITROPHENYL)-1H-PYRAZOL-1-YL)ACETYL)- 10H-PHENOTHIAZINE
CAS No: 78807-70-2 Catalog No: AG005PHE MDL No:
Product Description
Catalog Number:
AG005PHE
Chemical Name:
10-((4,5-DIHYDRO-5-(2-NITROPHENYL)-3-(4-NITROPHENYL)-1H-PYRAZOL-1-YL)ACETYL)- 10H-PHENOTHIAZINE
CAS Number:
78807-70-2
Molecular Formula:
C29H21N5O5S
Molecular Weight:
551.5725
IUPAC Name:
2-[3-(2-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
InChI:
InChI=1S/C29H21N5O5S/c35-29(32-24-9-3-5-11-27(24)40-28-12-6-4-10-25(28)32)18-31-26(21-7-1-2-8-23(21)34(38)39)17-22(30-31)19-13-15-20(16-14-19)33(36)37/h1-16,26H,17-18H2
InChI Key:
KBHLOMIWXAFEBT-UHFFFAOYSA-N
SMILES:
O=C(N1c2ccccc2Sc2c1cccc2)CN1N=C(CC1c1ccccc1[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
970
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
551.126g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
551.577g/mol
Monoisotopic Mass:
551.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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