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Home > Nitro Compounds > 827032-39-3
827032-39-3 | Benzene, 1,3,5-trimethyl-2,4,6-tris[(4-nitrophenyl)ethynyl]-
CAS No: 827032-39-3 Catalog No: AG004VWZ MDL No:
Product Description
Catalog Number:
AG004VWZ
Chemical Name:
Benzene, 1,3,5-trimethyl-2,4,6-tris[(4-nitrophenyl)ethynyl]-
CAS Number:
827032-39-3
Molecular Formula:
C33H21N3O6
Molecular Weight:
555.5363
IUPAC Name:
1,3,5-trimethyl-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
InChI:
InChI=1S/C33H21N3O6/c1-22-31(19-10-25-4-13-28(14-5-25)34(37)38)23(2)33(21-12-27-8-17-30(18-9-27)36(41)42)24(3)32(22)20-11-26-6-15-29(16-7-26)35(39)40/h4-9,13-18H,1-3H3
InChI Key:
SWTJCTQZHKOOFZ-UHFFFAOYSA-N
SMILES:
Cc1c(C#Cc2ccc(cc2)[N+](=O)[O-])c(C)c(c(c1C#Cc1ccc(cc1)[N+](=O)[O-])C)C#Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
555.143g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
555.546g/mol
Monoisotopic Mass:
555.143g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
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