4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile

C29H11F6N5 — CID 176522047

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)c(C#N)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C#N)cc1
InChIInChI=1S/C29H11F6N5/c30-28(31,32)21-9-20(10-22(11-21)29(33,34)35)25-23(14-38)26(18-5-1-16(12-36)2-6-18)40-27(24(25)15-39)19-7-3-17(13-37)4-8-19/h1-11H
InChIKeyJCCQUKAFBDWSSK-UHFFFAOYSA-N
MW543.43 g/mol
LogP7.61
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile (PubChem CID 176522047) has the molecular formula C29H11F6N5 and a molecular weight of 543.43 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile
PubChem CID176522047
Molecular FormulaC29H11F6N5
Molecular Weight543.43 g/mol
Exact Mass543.09
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)c(C#N)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C#N)cc1
InChIInChI=1S/C29H11F6N5/c30-28(31,32)21-9-20(10-22(11-21)29(33,34)35)25-23(14-38)26(18-5-1-16(12-36)2-6-18)40-27(24(25)15-39)19-7-3-17(13-37)4-8-19/h1-11H
InChIKeyJCCQUKAFBDWSSK-UHFFFAOYSA-N
XLogP7.61
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile (CID 176522047) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile is N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)c(C#N)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C#N)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is JCCQUKAFBDWSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H11F6N5/c30-28(31,32)21-9-20(10-22(11-21)29(33,34)35)25-23(14-38)26(18-5-1-16(12-36)2-6-18)40-27(24(25)15-39)19-7-3-17(13-37)4-8-19/h1-11H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 543.43 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-cyanophenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176522047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).