3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile

C26H22N4 — CID 53231629

IUPAC3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(C#N)n2)cc1
InChIInChI=1S/C26H22N4/c1-29(2)24-15-7-20(8-16-24)5-11-22-12-14-23(28-26(22)19-27)13-6-21-9-17-25(18-10-21)30(3)4/h7-10,12,14-18H,1-4H3
InChIKeyOVMDSPJMYACATR-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.88
Rot. Bonds2

About 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile

3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile (PubChem CID 53231629) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile
PubChem CID53231629
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(C#N)n2)cc1
InChIInChI=1S/C26H22N4/c1-29(2)24-15-7-20(8-16-24)5-11-22-12-14-23(28-26(22)19-27)13-6-21-9-17-25(18-10-21)30(3)4/h7-10,12,14-18H,1-4H3
InChIKeyOVMDSPJMYACATR-UHFFFAOYSA-N
XLogP3.88
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile?
The IUPAC name of 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile (CID 53231629) is 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile?
The canonical SMILES for 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile is CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(C#N)n2)cc1.
What is the InChIKey of 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile?
The InChIKey is OVMDSPJMYACATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c1-29(2)24-15-7-20(8-16-24)5-11-22-12-14-23(28-26(22)19-27)13-6-21-9-17-25(18-10-21)30(3)4/h7-10,12,14-18H,1-4H3.
What are the key properties of 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile?
3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile is sourced from PubChem (CID 53231629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).