chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine

C21H17Cl3N4O2 — CID 162039201

IUPACchloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine
SMILESClC(Cl)Cl.[O-][n+]1ccccc1-c1cccc[n+]1[O-].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2O2.C10H8N2.CHCl3/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3)4/h1-8H;1-8H;1H
InChIKeyYXAVWFMGYWZRHE-UHFFFAOYSA-N
MW463.75 g/mol
LogP4.75
Rot. Bonds2

About chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine

chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine (PubChem CID 162039201) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namechloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine
PubChem CID162039201
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Namechloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine
SMILESClC(Cl)Cl.[O-][n+]1ccccc1-c1cccc[n+]1[O-].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2O2.C10H8N2.CHCl3/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3)4/h1-8H;1-8H;1H
InChIKeyYXAVWFMGYWZRHE-UHFFFAOYSA-N
XLogP4.75
TPSA79.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxaline
CID 11843201
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-pyridin-2-ylpyridine;trichloroiron
CID 13245641
1-oxido-6-pyridin-2-ylpyridazin-1-ium
CID 122554504
(1-oxido-2-pyridin-2-ylpyridin-1-ium-3-yl)phosphane
CID 91071867
disodium;hydride;2-pyridin-2-ylpyridine
CID 174959125

Frequently Asked Questions

What is the IUPAC name of chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine?
The IUPAC name of chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine (CID 162039201) is chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine.
What is the SMILES notation for chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine?
The canonical SMILES for chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine is ClC(Cl)Cl.[O-][n+]1ccccc1-c1cccc[n+]1[O-].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine?
The InChIKey is YXAVWFMGYWZRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C10H8N2.CHCl3/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3)4/h1-8H;1-8H;1H.
What are the key properties of chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine?
chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine has a molecular weight of 463.75 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium;2-pyridin-2-ylpyridine is sourced from PubChem (CID 162039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).