4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine

C30H21N3S — CID 132837740

IUPAC4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCSc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H21N3S/c1-34-26-16-12-23(13-17-26)9-8-22-10-14-24(15-11-22)25-20-29(27-6-2-4-18-31-27)33-30(21-25)28-7-3-5-19-32-28/h2-7,10-21H,1H3
InChIKeyXDQONCAOYWQSHE-UHFFFAOYSA-N
MW455.59 g/mol
LogP6.99
Rot. Bonds4

About 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 132837740) has the molecular formula C30H21N3S and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID132837740
Molecular FormulaC30H21N3S
Molecular Weight455.59 g/mol
Exact Mass455.15
IUPAC Name4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCSc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H21N3S/c1-34-26-16-12-23(13-17-26)9-8-22-10-14-24(15-11-22)25-20-29(27-6-2-4-18-31-27)33-30(21-25)28-7-3-5-19-32-28/h2-7,10-21H,1H3
InChIKeyXDQONCAOYWQSHE-UHFFFAOYSA-N
XLogP6.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methylsulfanylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 132837741
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-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
CID 102087871
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-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane
CID 160890727
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
4-[2-(4-methylphenyl)ethynyl]-2-phenyl-6-pyridin-2-ylpyridine
CID 24750510
4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102498301
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
4-(4-methylsulfanylphenyl)-2,6-diphenylpyridine
CID 11078715
chloroplatinum(1+);4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;chloride
CID 165430889
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 132837740) is 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is CSc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is XDQONCAOYWQSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3S/c1-34-26-16-12-23(13-17-26)9-8-22-10-14-24(15-11-22)25-20-29(27-6-2-4-18-31-27)33-30(21-25)28-7-3-5-19-32-28/h2-7,10-21H,1H3.
What are the key properties of 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 455.59 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 132837740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).