tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide

C39H36Br3N3O3 — CID 174706488

IUPACtris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
SMILESO=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C13H12NO.3BrH/c3*15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;;;/h3*1-10H,11H2;3*1H/q3*+1;;;/p-3
InChIKeyHEJLXFCEUZEPAG-UHFFFAOYSA-K
MW834.45 g/mol
LogP-3.42
Rot. Bonds9

About tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide (PubChem CID 174706488) has the molecular formula C39H36Br3N3O3 and a molecular weight of 834.45 g/mol. Its IUPAC name is tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide.

Molecular Properties

Compound Nametris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
PubChem CID174706488
Molecular FormulaC39H36Br3N3O3
Molecular Weight834.45 g/mol
Exact Mass831.03
IUPAC Nametris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
SMILESO=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C13H12NO.3BrH/c3*15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;;;/h3*1-10H,11H2;3*1H/q3*+1;;;/p-3
InChIKeyHEJLXFCEUZEPAG-UHFFFAOYSA-K
XLogP-3.42
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.45
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 2749537
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206

Frequently Asked Questions

What is the IUPAC name of tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide?
The IUPAC name of tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide (CID 174706488) is tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide.
What is the SMILES notation for tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide?
The canonical SMILES for tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide is O=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide?
The InChIKey is HEJLXFCEUZEPAG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H12NO.3BrH/c3*15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;;;/h3*1-10H,11H2;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide?
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide has a molecular weight of 834.45 g/mol, XLogP of -3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide is sourced from PubChem (CID 174706488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).