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

C48H34N6S2 — CID 139142971

IUPAC4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C24H17N3S/c2*1-28-20-12-10-18(11-13-20)8-9-19-16-23(21-6-2-4-14-25-21)27-24(17-19)22-7-3-5-15-26-22/h2*2-7,10-17H,1H3
InChIKeyAWBMWVKELPUGMF-UHFFFAOYSA-N
MW758.98 g/mol
LogP10.65
Rot. Bonds6

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

4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 139142971) has the molecular formula C48H34N6S2 and a molecular weight of 758.98 g/mol. Its IUPAC name is 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine
PubChem CID139142971
Molecular FormulaC48H34N6S2
Molecular Weight758.98 g/mol
Exact Mass758.23
IUPAC Name4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C24H17N3S/c2*1-28-20-12-10-18(11-13-20)8-9-19-16-23(21-6-2-4-14-25-21)27-24(17-19)22-7-3-5-15-26-22/h2*2-7,10-17H,1H3
InChIKeyAWBMWVKELPUGMF-UHFFFAOYSA-N
XLogP10.65
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.98
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
6',6''-Di(pyridin-2-yl)-2,2':4',4'':2'',2'''-quaterpyridine
CID 11983112
1-[4-[4-[[bis(2-pyridylmethyl)amino]methyl]phenyl]phenyl]-N,N-bis(2-pyridylmethyl)methanamine
CID 16073097
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 12672439
4',4''''-[1,1'-Biphenyl]-4,4'-diylbis-(2,2':6',2''-terpyridine)
CID 15392767
4-[2-[2-[2-(2,6-Dipyridin-2-ylpyridin-4-yl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 57701764
2~4~,3~4~,4~4~-(Benzene-1,3,5-triyl)tri(1~2~,2~2~:2~6~,3~2~-terpyridine)
CID 57701768
Quinquepyridine
CID 69500772
2-Pyridin-2-yl-6-[4-[4-[2-(6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]phenyl]-2-pyridinyl]pyridine
CID 89622933
2-Pyridin-2-yl-3-[3-[3-(3-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 129652270
4-(2,6-Dipyridin-2-ylpyridin-4-yl)benzenethiol
CID 136273850
Fluoro-tris(2-pyridin-2-ylphenyl)-lambda4-sulfane
CID 145641236

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine (CID 139142971) is 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine is CSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CSc1ccc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is AWBMWVKELPUGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17N3S/c2*1-28-20-12-10-18(11-13-20)8-9-19-16-23(21-6-2-4-14-25-21)27-24(17-19)22-7-3-5-15-26-22/h2*2-7,10-17H,1H3.
What are the key properties of 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine?
4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 758.98 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 139142971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).