(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C21HF4N7 — CID 176689872

IUPAC(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(C#N)c1C#N
InChIInChI=1S/C21HF4N7/c22-18-15(8-32)19(23)21(25)17(20(18)24)14(7-31)16-9(2-26)1-11(10(3-27)4-28)12(5-29)13(16)6-30/h1H/b16-14+
InChIKeyNLFTUJKWNCYFJG-JQIJEIRASA-N
MW427.28 g/mol
LogP1.65
Rot. Bonds1

About (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176689872) has the molecular formula C21HF4N7 and a molecular weight of 427.28 g/mol. Its IUPAC name is (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176689872
Molecular FormulaC21HF4N7
Molecular Weight427.28 g/mol
Exact Mass427.02
IUPAC Name(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(C#N)c1C#N
InChIInChI=1S/C21HF4N7/c22-18-15(8-32)19(23)21(25)17(20(18)24)14(7-31)16-9(2-26)1-11(10(3-27)4-28)12(5-29)13(16)6-30/h1H/b16-14+
InChIKeyNLFTUJKWNCYFJG-JQIJEIRASA-N
XLogP1.65
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 176690070
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690214
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
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278
(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690207
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690258
5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
CID 176690105
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176689872) is (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#CC(C#N)=c1cc(C#N)/c(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(C#N)c1C#N.
What is the InChIKey of (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is NLFTUJKWNCYFJG-JQIJEIRASA-N. The full InChI is InChI=1S/C21HF4N7/c22-18-15(8-32)19(23)21(25)17(20(18)24)14(7-31)16-9(2-26)1-11(10(3-27)4-28)12(5-29)13(16)6-30/h1H/b16-14+.
What are the key properties of (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 427.28 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176689872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).