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Home > Nitro Compounds > 139485-17-9
139485-17-9 | 1,2,4,5-Tetrazine, 1,2,3,4-tetrahydro-1,2,4-tris[(4-nitrophenyl)methyl]-
CAS No: 139485-17-9 Catalog No: AG001B49 MDL No:
Product Description
Catalog Number:
AG001B49
Chemical Name:
1,2,4,5-Tetrazine, 1,2,3,4-tetrahydro-1,2,4-tris[(4-nitrophenyl)methyl]-
CAS Number:
139485-17-9
Molecular Formula:
C23H21N7O6
Molecular Weight:
491.4561
IUPAC Name:
1,2,4-tris[(4-nitrophenyl)methyl]-3H-1,2,4,5-tetrazine
InChI:
InChI=1S/C23H21N7O6/c31-28(32)21-7-1-18(2-8-21)13-25-17-27(15-20-5-11-23(12-6-20)30(35)36)26(16-24-25)14-19-3-9-22(10-4-19)29(33)34/h1-12,16H,13-15,17H2
InChI Key:
VCQIDHNWIDVCNY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CN1CN(N=CN1Cc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
788
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.155g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
491.464g/mol
Monoisotopic Mass:
491.155g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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