2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile

C28H9F3N6 — CID 169021886

IUPAC2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(F)cc(-c2nc(-c3cc(F)cc(C#N)c3)c(C#N)c(-c3cc(F)cc(C#N)c3)c2C#N)c1
InChIInChI=1S/C28H9F3N6/c29-21-4-15(10-32)1-18(7-21)26-24(13-35)27(19-2-16(11-33)5-22(30)8-19)37-28(25(26)14-36)20-3-17(12-34)6-23(31)9-20/h1-9H
InChIKeyYYQCECZDTFVAAO-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.86
Rot. Bonds3

About 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile

2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile (PubChem CID 169021886) has the molecular formula C28H9F3N6 and a molecular weight of 486.42 g/mol. Its IUPAC name is 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
PubChem CID169021886
Molecular FormulaC28H9F3N6
Molecular Weight486.42 g/mol
Exact Mass486.08
IUPAC Name2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(F)cc(-c2nc(-c3cc(F)cc(C#N)c3)c(C#N)c(-c3cc(F)cc(C#N)c3)c2C#N)c1
InChIInChI=1S/C28H9F3N6/c29-21-4-15(10-32)1-18(7-21)26-24(13-35)27(19-2-16(11-33)5-22(30)8-19)37-28(25(26)14-36)20-3-17(12-34)6-23(31)9-20/h1-9H
InChIKeyYYQCECZDTFVAAO-UHFFFAOYSA-N
XLogP5.86
TPSA131.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile (CID 169021886) is 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile is N#Cc1cc(F)cc(-c2nc(-c3cc(F)cc(C#N)c3)c(C#N)c(-c3cc(F)cc(C#N)c3)c2C#N)c1.
What is the InChIKey of 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is YYQCECZDTFVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H9F3N6/c29-21-4-15(10-32)1-18(7-21)26-24(13-35)27(19-2-16(11-33)5-22(30)8-19)37-28(25(26)14-36)20-3-17(12-34)6-23(31)9-20/h1-9H.
What are the key properties of 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile?
2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 486.42 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169021886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).