bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane

C28H26Br2FN2O5P — CID 141008661

IUPACbis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane
SMILESC[n+]1ccccc1CC(=O)c1cccc(Br)c1.C[n+]1ccccc1CC(=O)c1cccc(Br)c1.O=P([O-])([O-])F
InChIInChI=1S/2C14H13BrNO.FH2O3P/c2*1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-5(2,3)4/h2*2-9H,10H2,1H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyQMOHHSLJSKJWFY-UHFFFAOYSA-L
MW680.31 g/mol
LogP4.18
Rot. Bonds6

About bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane

bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane (PubChem CID 141008661) has the molecular formula C28H26Br2FN2O5P and a molecular weight of 680.31 g/mol. Its IUPAC name is bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Namebis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane
PubChem CID141008661
Molecular FormulaC28H26Br2FN2O5P
Molecular Weight680.31 g/mol
Exact Mass677.99
IUPAC Namebis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane
SMILESC[n+]1ccccc1CC(=O)c1cccc(Br)c1.C[n+]1ccccc1CC(=O)c1cccc(Br)c1.O=P([O-])([O-])F
InChIInChI=1S/2C14H13BrNO.FH2O3P/c2*1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-5(2,3)4/h2*2-9H,10H2,1H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyQMOHHSLJSKJWFY-UHFFFAOYSA-L
XLogP4.18
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Picolinium, 1,1'-(p',p'-biphenylylenebis(carbonylmethyl))di-, dibromide
CID 88448
Pyridinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))bis(2,3-dimethyl-, dibromide
CID 205928
1-(3-Bromophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 90680420
2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridinium
CID 9888249
(2R,3S)-2-(5-bromo-2-pyridinyl)-2-fluoro-1,3-diphenylpent-4-en-1-one
CID 154716324
Bis[3-(4-bromophenyl)-2-pyridinyl]methanone
CID 21116328
1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
CID 143621639
Bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 151026173
2-Bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157050865
2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
CID 157165928
1-(6-Bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
CID 163521177
2-(2-Benzoylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone bromide
CID 85701120

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane?
The IUPAC name of bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane (CID 141008661) is bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane?
The canonical SMILES for bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane is C[n+]1ccccc1CC(=O)c1cccc(Br)c1.C[n+]1ccccc1CC(=O)c1cccc(Br)c1.O=P([O-])([O-])F.
What is the InChIKey of bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane?
The InChIKey is QMOHHSLJSKJWFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H13BrNO.FH2O3P/c2*1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-5(2,3)4/h2*2-9H,10H2,1H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane?
bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane has a molecular weight of 680.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone);fluoro-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 141008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).