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Home > Nitro Compounds > 793684-44-3
793684-44-3 | Benzene, 1,3,5-trimethoxy-2,4,6-tris[(4-nitrophenyl)ethynyl]-
CAS No: 793684-44-3 Catalog No: AG0058X5 MDL No:
Product Description
Catalog Number:
AG0058X5
Chemical Name:
Benzene, 1,3,5-trimethoxy-2,4,6-tris[(4-nitrophenyl)ethynyl]-
CAS Number:
793684-44-3
Molecular Formula:
C33H21N3O9
Molecular Weight:
603.5345
IUPAC Name:
1,3,5-trimethoxy-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
InChI:
InChI=1S/C33H21N3O9/c1-43-31-28(19-10-22-4-13-25(14-5-22)34(37)38)32(44-2)30(21-12-24-8-17-27(18-9-24)36(41)42)33(45-3)29(31)20-11-23-6-15-26(16-7-23)35(39)40/h4-9,13-18H,1-3H3
InChI Key:
GDXOREUKIWCUQI-UHFFFAOYSA-N
SMILES:
COc1c(C#Cc2ccc(cc2)[N+](=O)[O-])c(OC)c(c(c1C#Cc1ccc(cc1)[N+](=O)[O-])OC)C#Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
603.128g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
603.543g/mol
Monoisotopic Mass:
603.128g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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