45Z

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

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

Find Related PDB Entry
1 entries where 45Z is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	18

2D diagram of 45Z

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2,2'-[(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
Formula	C₂₀ H₉ F N₄ O₆
Molecular Weight	420.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
InChI	InChI	1.03	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
InChIKey	InChI	1.03	QHKCESVLSJWHFS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91666468

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.