acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide

C53H50Br3N5O5 — CID 162097192

IUPACacetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)c1ccccn1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C22H15BrN2.C14H11NO.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c23-19-11-9-17(10-12-19)21-14-18(16-6-2-1-3-7-16)15-22(25-21)20-8-4-5-13-24-20;16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;1-2(3)4;1-2-3;;/h1-15H;1-11H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;10-9+;;;;;
InChIKeyLGXDWOPKKXAEEE-QKLCQXHQSA-M
MW1076.72 g/mol
LogP9.09
Rot. Bonds9

About acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide

acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide (PubChem CID 162097192) has the molecular formula C53H50Br3N5O5 and a molecular weight of 1076.72 g/mol. Its IUPAC name is acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide.

Molecular Properties

Compound Nameacetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide
PubChem CID162097192
Molecular FormulaC53H50Br3N5O5
Molecular Weight1076.72 g/mol
Exact Mass1073.14
IUPAC Nameacetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)c1ccccn1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C22H15BrN2.C14H11NO.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c23-19-11-9-17(10-12-19)21-14-18(16-6-2-1-3-7-16)15-22(25-21)20-8-4-5-13-24-20;16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;1-2(3)4;1-2-3;;/h1-15H;1-11H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;10-9+;;;;;
InChIKeyLGXDWOPKKXAEEE-QKLCQXHQSA-M
XLogP9.09
TPSA169.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.72
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide with MolForge

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Related Compounds

benzene-1,3-dicarbaldehyde;(E)-1-(3-bromophenyl)-3-[3-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one;2-(3-bromophenyl)-4-[3-[2-(3-bromophenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine;1-(3-bromophenyl)ethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157220440
N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 157295033
5-bromo-N-[3-[3-[2-(5-bromo-4-methyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide;5-ethenyl-N-[3-[3-[2-(5-ethenyl-4-methyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide;methane;prop-1-ene
CID 157549963
azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;2-[4,6-bis(3-bromophenyl)-2-pyridinyl]-4,6-bis(3-bromophenyl)pyridine;2-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-4,6-bis(3-phenylphenyl)pyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;hydrobromide
CID 157912599
acetic acid;azane;(E)-3-[3-bromo-5-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-1-phenylprop-2-en-1-one;4-[3-bromo-5-[2-phenyl-6-(4-phenylphenyl)-4-pyridinyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyridine;1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylethanone;bromide
CID 158031193
acetic acid;azane;2-(3-bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;bromide
CID 158178438
N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid
CID 158382581
azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide
CID 158584387
acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158667252
acetic acid;azane;4-[3-bromo-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2,6-diphenylpyridine;(E)-3-[3-bromo-5-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-1-phenylprop-2-en-1-one;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158672701
1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde
CID 158679734
(E)-1-(2-bromophenyl)-3-[3-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one;2-(2-bromophenyl)-4-[3-[2-(2-bromophenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158844692

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide?
The IUPAC name of acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide (CID 162097192) is acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide.
What is the SMILES notation for acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide?
The canonical SMILES for acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide is Brc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)c1ccccn1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide?
The InChIKey is LGXDWOPKKXAEEE-QKLCQXHQSA-M. The full InChI is InChI=1S/C22H15BrN2.C14H11NO.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c23-19-11-9-17(10-12-19)21-14-18(16-6-2-1-3-7-16)15-22(25-21)20-8-4-5-13-24-20;16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;1-2(3)4;1-2-3;;/h1-15H;1-11H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;10-9+;;;;;.
What are the key properties of acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide?
acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide has a molecular weight of 1076.72 g/mol, XLogP of 9.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2-(4-bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;ethanol;(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;bromide is sourced from PubChem (CID 162097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).