3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile

C25HF9N8 — CID 176690118

IUPAC3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
SMILESN#CC(C#N)=c1c(C#N)c(C#N)c(=C(C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C25HF9N8/c26-23(27,28)18-1-11(21(24(29,30)31)22(17(18)9-42)25(32,33)34)12(4-37)20-15(7-40)13(5-38)19(10(2-35)3-36)14(6-39)16(20)8-41/h1H
InChIKeyKDUNYLJEMSSKNM-UHFFFAOYSA-N
MW584.32 g/mol
LogP4.02
Rot. Bonds1

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

3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile (PubChem CID 176690118) has the molecular formula C25HF9N8 and a molecular weight of 584.32 g/mol. Its IUPAC name is 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile.

Molecular Properties

Compound Name3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
PubChem CID176690118
Molecular FormulaC25HF9N8
Molecular Weight584.32 g/mol
Exact Mass584.02
IUPAC Name3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
SMILESN#CC(C#N)=c1c(C#N)c(C#N)c(=C(C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C25HF9N8/c26-23(27,28)18-1-11(21(24(29,30)31)22(17(18)9-42)25(32,33)34)12(4-37)20-15(7-40)13(5-38)19(10(2-35)3-36)14(6-39)16(20)8-41/h1H
InChIKeyKDUNYLJEMSSKNM-UHFFFAOYSA-N
XLogP4.02
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690281
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
(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
(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
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
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
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-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
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

Frequently Asked Questions

What is the IUPAC name of 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile?
The IUPAC name of 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile (CID 176690118) is 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile.
What is the SMILES notation for 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile?
The canonical SMILES for 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile is N#CC(C#N)=c1c(C#N)c(C#N)c(=C(C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N.
What is the InChIKey of 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile?
The InChIKey is KDUNYLJEMSSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25HF9N8/c26-23(27,28)18-1-11(21(24(29,30)31)22(17(18)9-42)25(32,33)34)12(4-37)20-15(7-40)13(5-38)19(10(2-35)3-36)14(6-39)16(20)8-41/h1H.
What are the key properties of 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile?
3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile has a molecular weight of 584.32 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile is sourced from PubChem (CID 176690118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).