4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C21H2F3N7 — CID 176690070

IUPAC4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#CC(c1c(F)c(F)c(C#N)c(C#N)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1
InChIInChI=1S/C21H2F3N7/c22-19-15(8-30)16(9-31)20(23)21(24)18(19)14(7-29)10-1-11(3-25)17(12(2-10)4-26)13(5-27)6-28/h1-2H
InChIKeyBCGXQKMLWZBNQK-UHFFFAOYSA-N
MW409.29 g/mol
LogP1.51
Rot. Bonds1

About 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 176690070) has the molecular formula C21H2F3N7 and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID176690070
Molecular FormulaC21H2F3N7
Molecular Weight409.29 g/mol
Exact Mass409.03
IUPAC Name4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#CC(c1c(F)c(F)c(C#N)c(C#N)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1
InChIInChI=1S/C21H2F3N7/c22-19-15(8-30)16(9-31)20(23)21(24)18(19)14(7-29)10-1-11(3-25)17(12(2-10)4-26)13(5-27)6-28/h1-2H
InChIKeyBCGXQKMLWZBNQK-UHFFFAOYSA-N
XLogP1.51
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 51.51
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

5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2-(dicyanomethylidene)cyclohexa-3,6-diene-1,3-dicarbonitrile
CID 176690105
(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176689872
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690084
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile
CID 176690148
4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690036
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
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
4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690200
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 176690070) is 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is N#CC(c1c(F)c(F)c(C#N)c(C#N)c1F)=c1cc(C#N)c(=C(C#N)C#N)c(C#N)c1.
What is the InChIKey of 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is BCGXQKMLWZBNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H2F3N7/c22-19-15(8-30)16(9-31)20(23)21(24)18(19)14(7-29)10-1-11(3-25)17(12(2-10)4-26)13(5-27)6-28/h1-2H.
What are the key properties of 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 409.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 176690070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).