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Home > Nitro Compounds > 139445-58-2
139445-58-2 | 1,3,5-Triazine, hexahydro-2,4,6-tris(2-nitrophenyl)-
CAS No: 139445-58-2 Catalog No: AG001B10 MDL No:
Product Description
Catalog Number:
AG001B10
Chemical Name:
1,3,5-Triazine, hexahydro-2,4,6-tris(2-nitrophenyl)-
CAS Number:
139445-58-2
Molecular Formula:
C21H18N6O6
Molecular Weight:
450.4042
IUPAC Name:
2,4,6-tris(2-nitrophenyl)-1,3,5-triazinane
InChI:
InChI=1S/C21H18N6O6/c28-25(29)16-10-4-1-7-13(16)19-22-20(14-8-2-5-11-17(14)26(30)31)24-21(23-19)15-9-3-6-12-18(15)27(32)33/h1-12,19-24H
InChI Key:
SBZMZICRXHFVIX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1C1NC(NC(N1)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.129g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
450.411g/mol
Monoisotopic Mass:
450.129g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
174A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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