2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine

C29H25NO2 — CID 2853967

IUPAC2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)c(C)c(C#Cc3ccccc3)c2C)cc1
InChIInChI=1S/C29H25NO2/c1-20-27(19-10-22-8-6-5-7-9-22)21(2)29(24-13-17-26(32-4)18-14-24)30-28(20)23-11-15-25(31-3)16-12-23/h5-9,11-18H,1-4H3
InChIKeyCUMOSIXIKIIHKH-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.45
Rot. Bonds4

About 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine

2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine (PubChem CID 2853967) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine
PubChem CID2853967
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)c(C)c(C#Cc3ccccc3)c2C)cc1
InChIInChI=1S/C29H25NO2/c1-20-27(19-10-22-8-6-5-7-9-22)21(2)29(24-13-17-26(32-4)18-14-24)30-28(20)23-11-15-25(31-3)16-12-23/h5-9,11-18H,1-4H3
InChIKeyCUMOSIXIKIIHKH-UHFFFAOYSA-N
XLogP6.45
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine (CID 2853967) is 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine is COc1ccc(-c2nc(-c3ccc(OC)cc3)c(C)c(C#Cc3ccccc3)c2C)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine?
The InChIKey is CUMOSIXIKIIHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-20-27(19-10-22-8-6-5-7-9-22)21(2)29(24-13-17-26(32-4)18-14-24)30-28(20)23-11-15-25(31-3)16-12-23/h5-9,11-18H,1-4H3.
What are the key properties of 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine?
2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine has a molecular weight of 419.52 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine is sourced from PubChem (CID 2853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).