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Home > Nitro Compounds > 78807-74-6
78807-74-6 | 10-((5-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-(4-NITROPHENYL)-1H-PYRAZOL-1-YL)ACETYL)-10H-PHENOTHIAZINE
CAS No: 78807-74-6 Catalog No: AG005PHD MDL No:
Product Description
Catalog Number:
AG005PHD
Chemical Name:
10-((5-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-(4-NITROPHENYL)-1H-PYRAZOL-1-YL)ACETYL)-10H-PHENOTHIAZINE
CAS Number:
78807-74-6
Molecular Formula:
C31H26N4O3S
Molecular Weight:
534.6281
IUPAC Name:
2-[3-(3,4-dimethylphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
InChI:
InChI=1S/C31H26N4O3S/c1-20-11-12-23(17-21(20)2)28-18-25(22-13-15-24(16-14-22)35(37)38)32-33(28)19-31(36)34-26-7-3-5-9-29(26)39-30-10-6-4-8-27(30)34/h3-17,28H,18-19H2,1-2H3
InChI Key:
FEHBURRQEMNGAK-UHFFFAOYSA-N
SMILES:
O=C(N1c2ccccc2Sc2c1cccc2)CN1N=C(CC1c1ccc(c(c1)C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
909
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
534.173g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
534.634g/mol
Monoisotopic Mass:
534.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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