2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C23H3F12N5 — CID 176689976

IUPAC2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(C(F)(F)F)/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C(F)(F)F)c1C#N
InChIInChI=1S/C23H3F12N5/c24-20(25,26)15-1-9(2-16(14(15)8-40)21(27,28)29)12(6-38)18-17(22(30,31)32)3-11(10(4-36)5-37)13(7-39)19(18)23(33,34)35/h1-3H/b18-12-
InChIKeyXHLXUMXUSJVGPP-PDGQHHTCSA-N
MW577.29 g/mol
LogP5.43
Rot. Bonds1

About 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 176689976) has the molecular formula C23H3F12N5 and a molecular weight of 577.29 g/mol. Its IUPAC name is 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID176689976
Molecular FormulaC23H3F12N5
Molecular Weight577.29 g/mol
Exact Mass577.02
IUPAC Name2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(C(F)(F)F)/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C(F)(F)F)c1C#N
InChIInChI=1S/C23H3F12N5/c24-20(25,26)15-1-9(2-16(14(15)8-40)21(27,28)29)12(6-38)18-17(22(30,31)32)3-11(10(4-36)5-37)13(7-39)19(18)23(33,34)35/h1-3H/b18-12-
InChIKeyXHLXUMXUSJVGPP-PDGQHHTCSA-N
XLogP5.43
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.29
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690084
2-[(4Z)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690103
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
CID 176690118
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
(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
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
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
(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 176689976) is 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(C(F)(F)F)/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is XHLXUMXUSJVGPP-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H3F12N5/c24-20(25,26)15-1-9(2-16(14(15)8-40)21(27,28)29)12(6-38)18-17(22(30,31)32)3-11(10(4-36)5-37)13(7-39)19(18)23(33,34)35/h1-3H/b18-12-.
What are the key properties of 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 577.29 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 176689976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).