2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium

C29H23N2+ — CID 4556019

IUPAC2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccncc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H23N2/c1-4-10-24(11-5-1)27-20-28(25-12-6-2-7-13-25)31(22-23-16-18-30-19-17-23)29(21-27)26-14-8-3-9-15-26/h1-21H,22H2/q+1
InChIKeyDBJXPZYJXLRNPZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.42
Rot. Bonds5

About 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium

2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium (PubChem CID 4556019) has the molecular formula C29H23N2+ and a molecular weight of 399.52 g/mol. Its IUPAC name is 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
PubChem CID4556019
Molecular FormulaC29H23N2+
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccncc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H23N2/c1-4-10-24(11-5-1)27-20-28(25-12-6-2-7-13-25)31(22-23-16-18-30-19-17-23)29(21-27)26-14-8-3-9-15-26/h1-21H,22H2/q+1
InChIKeyDBJXPZYJXLRNPZ-UHFFFAOYSA-N
XLogP6.42
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium?
The IUPAC name of 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium (CID 4556019) is 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium.
What is the SMILES notation for 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium?
The canonical SMILES for 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium is c1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccncc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium?
The InChIKey is DBJXPZYJXLRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2/c1-4-10-24(11-5-1)27-20-28(25-12-6-2-7-13-25)31(22-23-16-18-30-19-17-23)29(21-27)26-14-8-3-9-15-26/h1-21H,22H2/q+1.
What are the key properties of 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium?
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium has a molecular weight of 399.52 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium is sourced from PubChem (CID 4556019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).