45Z

2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)

Created:2015-02-10
Last modified:  2015-04-01

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count18
2D diagram of 45Z

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Chemical Component Summary

Name2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
Systematic Name (OpenEye OEToolkits)2-[2-(2-cyano-4-nitro-phenoxy)-4-fluoranyl-phenoxy]-5-nitro-benzenecarbonitrile
FormulaC20 H9 F N4 O6
Molecular Weight420.307
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
SMILESCACTVS3.385[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
Canonical SMILESCACTVS3.385 [O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
InChIInChI1.03 InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKeyInChI1.03 QHKCESVLSJWHFS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91666468