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

C69H60Br4N4O6 — CID 158178438

IUPACacetic 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
SMILESBrc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1.O=C(C[n+]1ccccc1)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C34H22Br2N2.C18H14O2.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26;19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16;14-12-6-4-5-11(9-12)13(16)10-15-7-2-1-3-8-15;1-2(3)4;1-2-3;;/h1-22H;1-14H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;13-11+,14-12+;;;;;
InChIKeyBRFMVFQZQKLOGI-HCVRQWSCSA-M
MW1360.88 g/mol
LogP13.76
Rot. Bonds13

About 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

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 (PubChem CID 158178438) has the molecular formula C69H60Br4N4O6 and a molecular weight of 1360.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID158178438
Molecular FormulaC69H60Br4N4O6
Molecular Weight1360.88 g/mol
Exact Mass1356.12
IUPAC Nameacetic 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
SMILESBrc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1.O=C(C[n+]1ccccc1)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C34H22Br2N2.C18H14O2.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26;19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16;14-12-6-4-5-11(9-12)13(16)10-15-7-2-1-3-8-15;1-2(3)4;1-2-3;;/h1-22H;1-14H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;13-11+,14-12+;;;;;
InChIKeyBRFMVFQZQKLOGI-HCVRQWSCSA-M
XLogP13.76
TPSA173.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.88
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione
CID 157066114
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
1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-6-phenyl-4-(4-phenylphenyl)pyridine;(E)-1-(3-bromophenyl)-3-(4-phenylphenyl)prop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-phenylbenzaldehyde;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157611579
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
actinium;3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158051173
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
Acetic acid;azane;2,6-bis(3-bromophenyl)-4-(4-bromophenyl)pyridine;4-bromobenzaldehyde;1-(3-bromophenyl)ethanone
CID 159095884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1.CC(=O)O.CCO.N.O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1.O=C(C[n+]1ccccc1)c1cccc(Br)c1.[Br-].
What is the InChIKey of 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?
The InChIKey is BRFMVFQZQKLOGI-HCVRQWSCSA-M. The full InChI is InChI=1S/C34H22Br2N2.C18H14O2.C13H11BrNO.C2H4O2.C2H6O.BrH.H3N/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26;19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16;14-12-6-4-5-11(9-12)13(16)10-15-7-2-1-3-8-15;1-2(3)4;1-2-3;;/h1-22H;1-14H;1-9H,10H2;1H3,(H,3,4);3H,2H2,1H3;1H;1H3/q;;+1;;;;/p-1/b;13-11+,14-12+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1360.88 g/mol, XLogP of 13.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158178438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).