4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol

C27H18N2OS — CID 67548052

IUPAC4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol
SMILESCc1cc(Sc2cc(C#Cc3ccccn3)cc(C#Cc3ccccn3)c2)ccc1O
InChIInChI=1S/C27H18N2OS/c1-20-16-25(12-13-27(20)30)31-26-18-21(8-10-23-6-2-4-14-28-23)17-22(19-26)9-11-24-7-3-5-15-29-24/h2-7,12-19,30H,1H3
InChIKeyHFEPPIOPPRRQJJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.44
Rot. Bonds2

About 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol

4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol (PubChem CID 67548052) has the molecular formula C27H18N2OS and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol.

Molecular Properties

Compound Name4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol
PubChem CID67548052
Molecular FormulaC27H18N2OS
Molecular Weight418.52 g/mol
Exact Mass418.11
IUPAC Name4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol
SMILESCc1cc(Sc2cc(C#Cc3ccccn3)cc(C#Cc3ccccn3)c2)ccc1O
InChIInChI=1S/C27H18N2OS/c1-20-16-25(12-13-27(20)30)31-26-18-21(8-10-23-6-2-4-14-28-23)17-22(19-26)9-11-24-7-3-5-15-29-24/h2-7,12-19,30H,1H3
InChIKeyHFEPPIOPPRRQJJ-UHFFFAOYSA-N
XLogP5.44
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
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 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol?
The IUPAC name of 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol (CID 67548052) is 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol.
What is the SMILES notation for 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol?
The canonical SMILES for 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol is Cc1cc(Sc2cc(C#Cc3ccccn3)cc(C#Cc3ccccn3)c2)ccc1O.
What is the InChIKey of 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol?
The InChIKey is HFEPPIOPPRRQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2OS/c1-20-16-25(12-13-27(20)30)31-26-18-21(8-10-23-6-2-4-14-28-23)17-22(19-26)9-11-24-7-3-5-15-29-24/h2-7,12-19,30H,1H3.
What are the key properties of 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol?
4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol has a molecular weight of 418.52 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol is sourced from PubChem (CID 67548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).