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Home > Nitro Compounds > 78807-67-7
78807-67-7 | Ethanone,2-[4,5-dihydro-5-(4-nitrophenyl)-3-phenyl-1H-pyrazol-1-yl]-1-(10H-phenothiazin-10-yl)-
CAS No: 78807-67-7 Catalog No: AG0055CI MDL No:
Product Description
Catalog Number:
AG0055CI
Chemical Name:
Ethanone,2-[4,5-dihydro-5-(4-nitrophenyl)-3-phenyl-1H-pyrazol-1-yl]-1-(10H-phenothiazin-10-yl)-
CAS Number:
78807-67-7
Molecular Formula:
C29H22N4O3S
Molecular Weight:
506.5750
IUPAC Name:
2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
InChI:
InChI=1S/C29H22N4O3S/c34-29(32-24-10-4-6-12-27(24)37-28-13-7-5-11-25(28)32)19-31-26(21-14-16-22(17-15-21)33(35)36)18-23(30-31)20-8-2-1-3-9-20/h1-17,26H,18-19H2
InChI Key:
XUHIEIYCJNJZFL-UHFFFAOYSA-N
SMILES:
O=C(N1c2ccccc2Sc2c1cccc2)CN1N=C(CC1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
842
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.141g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
506.58g/mol
Monoisotopic Mass:
506.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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