(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile

C20H2F7N5 — CID 176690096

IUPAC(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C#N
InChIInChI=1S/C20H2F7N5/c21-16-14(17(22)19(24)15(18(16)23)20(25,26)27)13(7-32)12-2-8(3-28)11(1-9(12)4-29)10(5-30)6-31/h1-2H/b13-12-
InChIKeyJDGNDHMXIKCABL-SEYXRHQNSA-N
MW445.26 g/mol
LogP2.93
Rot. Bonds1

About (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile

(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 176690096) has the molecular formula C20H2F7N5 and a molecular weight of 445.26 g/mol. Its IUPAC name is (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID176690096
Molecular FormulaC20H2F7N5
Molecular Weight445.26 g/mol
Exact Mass445.02
IUPAC Name(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C#N
InChIInChI=1S/C20H2F7N5/c21-16-14(17(22)19(24)15(18(16)23)20(25,26)27)13(7-32)12-2-8(3-28)11(1-9(12)4-29)10(5-30)6-31/h1-2H/b13-12-
InChIKeyJDGNDHMXIKCABL-SEYXRHQNSA-N
XLogP2.93
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-cyano-[2,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,4-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689868
2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
2-[(4Z)-5-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3-fluoro-2-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690089
(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176689872
2-[(4Z)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690103
2-[(E)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689896
4-[(Z)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689992
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 176690070
4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 176690314
5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
CID 176690105
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690351

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile (CID 176690096) is (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile is N#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C#N.
What is the InChIKey of (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is JDGNDHMXIKCABL-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H2F7N5/c21-16-14(17(22)19(24)15(18(16)23)20(25,26)27)13(7-32)12-2-8(3-28)11(1-9(12)4-29)10(5-30)6-31/h1-2H/b13-12-.
What are the key properties of (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile?
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 445.26 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 176690096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).