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Home > Nitro Compounds > 144432-14-4
144432-14-4 | Benzene, 1,1',1''-methylidynetris[5-methyl-2,4-dinitro-
CAS No: 144432-14-4 Catalog No: AG001JI9 MDL No:
Product Description
Catalog Number:
AG001JI9
Chemical Name:
Benzene, 1,1',1''-methylidynetris[5-methyl-2,4-dinitro-
CAS Number:
144432-14-4
Molecular Formula:
C22H16N6O12
Molecular Weight:
556.3954
IUPAC Name:
1-[bis(5-methyl-2,4-dinitrophenyl)methyl]-5-methyl-2,4-dinitrobenzene
InChI:
InChI=1S/C22H16N6O12/c1-10-4-13(19(26(35)36)7-16(10)23(29)30)22(14-5-11(2)17(24(31)32)8-20(14)27(37)38)15-6-12(3)18(25(33)34)9-21(15)28(39)40/h4-9,22H,1-3H3
InChI Key:
PBCCURSTVHDOFE-UHFFFAOYSA-N
SMILES:
Cc1cc(C(c2cc(C)c(cc2[N+](=O)[O-])[N+](=O)[O-])c2cc(C)c(cc2[N+](=O)[O-])[N+](=O)[O-])c(cc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
898
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.083g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
556.4g/mol
Monoisotopic Mass:
556.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
275A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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