2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate

C39H27N3O — CID 11060708

IUPAC2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1cccnc1
InChIInChI=1S/C39H27N3O/c43-39-35(31-18-10-20-40-26-31)24-34(25-36(39)32-19-11-21-41-27-32)42-37(29-14-6-2-7-15-29)22-33(28-12-4-1-5-13-28)23-38(42)30-16-8-3-9-17-30/h1-27H
InChIKeyUQLRGQPHZANYBT-UHFFFAOYSA-N
MW553.67 g/mol
LogP8.16
Rot. Bonds6

About 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate

2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (PubChem CID 11060708) has the molecular formula C39H27N3O and a molecular weight of 553.67 g/mol. Its IUPAC name is 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.

Molecular Properties

Compound Name2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
PubChem CID11060708
Molecular FormulaC39H27N3O
Molecular Weight553.67 g/mol
Exact Mass553.22
IUPAC Name2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
SMILES[O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1cccnc1
InChIInChI=1S/C39H27N3O/c43-39-35(31-18-10-20-40-26-31)24-34(25-36(39)32-19-11-21-41-27-32)42-37(29-14-6-2-7-15-29)22-33(28-12-4-1-5-13-28)23-38(42)30-16-8-3-9-17-30/h1-27H
InChIKeyUQLRGQPHZANYBT-UHFFFAOYSA-N
XLogP8.16
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The IUPAC name of 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate (CID 11060708) is 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate.
What is the SMILES notation for 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The canonical SMILES for 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is [O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1cccnc1.
What is the InChIKey of 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
The InChIKey is UQLRGQPHZANYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O/c43-39-35(31-18-10-20-40-26-31)24-34(25-36(39)32-19-11-21-41-27-32)42-37(29-14-6-2-7-15-29)22-33(28-12-4-1-5-13-28)23-38(42)30-16-8-3-9-17-30/h1-27H.
What are the key properties of 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate?
2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate has a molecular weight of 553.67 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate is sourced from PubChem (CID 11060708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).