hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide

C48H45Br3N8O4 — CID 174415917

IUPAChydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
SMILESO=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.[Br-].[Br-].[Br-].[H-]
InChIInChI=1S/4C12H11N2O.3BrH.H/c4*15-12(11-5-4-6-13-9-11)10-14-7-2-1-3-8-14;;;;/h4*1-9H,10H2;3*1H;/q4*+1;;;;-1/p-3
InChIKeyUHMXDSMJWXSPHJ-UHFFFAOYSA-K
MW1037.65 g/mol
LogP-3.87
Rot. Bonds12

About hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide

hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide (PubChem CID 174415917) has the molecular formula C48H45Br3N8O4 and a molecular weight of 1037.65 g/mol. Its IUPAC name is hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide.

Molecular Properties

Compound Namehydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
PubChem CID174415917
Molecular FormulaC48H45Br3N8O4
Molecular Weight1037.65 g/mol
Exact Mass1034.11
IUPAC Namehydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
SMILESO=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.[Br-].[Br-].[Br-].[H-]
InChIInChI=1S/4C12H11N2O.3BrH.H/c4*15-12(11-5-4-6-13-9-11)10-14-7-2-1-3-8-14;;;;/h4*1-9H,10H2;3*1H;/q4*+1;;;;-1/p-3
InChIKeyUHMXDSMJWXSPHJ-UHFFFAOYSA-K
XLogP-3.87
TPSA135.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001037.65
LogP ≤ 5-3.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
2,3-dioxo-3-pyridin-3-ylpropanoic acid
CID 83529828
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
benzene;pyridine-3-carboxamide
CID 66766032

Frequently Asked Questions

What is the IUPAC name of hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide?
The IUPAC name of hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide (CID 174415917) is hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide.
What is the SMILES notation for hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide?
The canonical SMILES for hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide is O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.O=C(C[n+]1ccccc1)c1cccnc1.[Br-].[Br-].[Br-].[H-].
What is the InChIKey of hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide?
The InChIKey is UHMXDSMJWXSPHJ-UHFFFAOYSA-K. The full InChI is InChI=1S/4C12H11N2O.3BrH.H/c4*15-12(11-5-4-6-13-9-11)10-14-7-2-1-3-8-14;;;;/h4*1-9H,10H2;3*1H;/q4*+1;;;;-1/p-3.
What are the key properties of hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide?
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide has a molecular weight of 1037.65 g/mol, XLogP of -3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide is sourced from PubChem (CID 174415917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).