(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

C22H2F5N7 — CID 169121747

IUPAC(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(C#N)=c1c(F)c(C#N)/c(=C(/C#N)c2c(C#N)cc(C#N)cc2C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C22H2F5N7/c23-20-15(9-34)19(21(24)14(8-33)18(20)12(5-30)6-31)13(7-32)17-11(4-29)1-10(3-28)2-16(17)22(25,26)27/h1-2H/b19-13+
InChIKeyZILRCSNNTSIFTM-CPNJWEJPSA-N
MW459.30 g/mol
LogP2.39
Rot. Bonds1

About (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 169121747) has the molecular formula C22H2F5N7 and a molecular weight of 459.30 g/mol. Its IUPAC name is (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID169121747
Molecular FormulaC22H2F5N7
Molecular Weight459.30 g/mol
Exact Mass459.03
IUPAC Name(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(C#N)=c1c(F)c(C#N)/c(=C(/C#N)c2c(C#N)cc(C#N)cc2C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C22H2F5N7/c23-20-15(9-34)19(21(24)14(8-33)18(20)12(5-30)6-31)13(7-32)17-11(4-29)1-10(3-28)2-16(17)22(25,26)27/h1-2H/b19-13+
InChIKeyZILRCSNNTSIFTM-CPNJWEJPSA-N
XLogP2.39
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690036
2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176689840
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
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
2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690084
(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252
2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 174342187
(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 170098448
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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (CID 169121747) is (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is N#CC(C#N)=c1c(F)c(C#N)/c(=C(/C#N)c2c(C#N)cc(C#N)cc2C(F)(F)F)c(F)c1C#N.
What is the InChIKey of (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is ZILRCSNNTSIFTM-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H2F5N7/c23-20-15(9-34)19(21(24)14(8-33)18(20)12(5-30)6-31)13(7-32)17-11(4-29)1-10(3-28)2-16(17)22(25,26)27/h1-2H/b19-13+.
What are the key properties of (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 459.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 169121747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).