4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde

C30H19N3O — CID 102087871

IUPAC4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H19N3O/c34-21-24-11-9-22(10-12-24)7-8-23-13-15-25(16-14-23)26-19-29(27-5-1-3-17-31-27)33-30(20-26)28-6-2-4-18-32-28/h1-6,9-21H
InChIKeyOLABYFHZLMDLCU-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.08
Rot. Bonds4

About 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde

4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde (PubChem CID 102087871) has the molecular formula C30H19N3O and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
PubChem CID102087871
Molecular FormulaC30H19N3O
Molecular Weight437.50 g/mol
Exact Mass437.15
IUPAC Name4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H19N3O/c34-21-24-11-9-22(10-12-24)7-8-23-13-15-25(16-14-23)26-19-29(27-5-1-3-17-31-27)33-30(20-26)28-6-2-4-18-32-28/h1-6,9-21H
InChIKeyOLABYFHZLMDLCU-UHFFFAOYSA-N
XLogP6.08
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 10532429
4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 132837740
4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102407209
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
4-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]benzaldehyde
CID 59800933
4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane
CID 160890727
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine
CID 10871645
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde (CID 102087871) is 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde?
The InChIKey is OLABYFHZLMDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O/c34-21-24-11-9-22(10-12-24)7-8-23-13-15-25(16-14-23)26-19-29(27-5-1-3-17-31-27)33-30(20-26)28-6-2-4-18-32-28/h1-6,9-21H.
What are the key properties of 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde?
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde has a molecular weight of 437.50 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 102087871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).