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

C97H75Br3N4O5 — CID 158031193

About 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

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 (PubChem CID 158031193) has the molecular formula C97H75Br3N4O5 and a molecular weight of 1616.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158031193
• Molecular Formula: C97H75Br3N4O5
• Molecular Weight: 1616.40 g/mol
• Exact Mass: 1612.33
• IUPAC Name: 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
• SMILES: Brc1cc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)c2)c1.CC(=O)O.N.O=C(/C=C/c1cc(Br)cc(/C=C/C(=O)c2ccccc2)c1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1.[Br-]
• InChI: InChI=1S/C52H35BrN2.C24H17BrO2.C19H16NO.C2H4O2.BrH.H3N/c53-48-30-44(46-32-49(40-17-9-3-10-18-40)54-51(34-46)42-25-21-38(22-26-42)36-13-5-1-6-14-36)29-45(31-48)47-33-50(41-19-11-4-12-20-41)55-52(35-47)43-27-23-39(24-28-43)37-15-7-2-8-16-37;25-22-16-18(11-13-23(26)20-7-3-1-4-8-20)15-19(17-22)12-14-24(27)21-9-5-2-6-10-21;21-19(15-20-13-5-2-6-14-20)18-11-9-17(10-12-18)16-7-3-1-4-8-16;1-2(3)4;;/h1-35H;1-17H;1-14H,15H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;13-11+,14-12+
• InChIKey: GBHBSKCZUJQTIF-JOTOKZKRSA-M
• XLogP: 21.60
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.40
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1cc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)c2)c1.CC(=O)O.N.O=C(/C=C/c1cc(Br)cc(/C=C/C(=O)c2ccccc2)c1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1.[Br-].

What is the InChIKey of 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?

The InChIKey is GBHBSKCZUJQTIF-JOTOKZKRSA-M. The full InChI is InChI=1S/C52H35BrN2.C24H17BrO2.C19H16NO.C2H4O2.BrH.H3N/c53-48-30-44(46-32-49(40-17-9-3-10-18-40)54-51(34-46)42-25-21-38(22-26-42)36-13-5-1-6-14-36)29-45(31-48)47-33-50(41-19-11-4-12-20-41)55-52(35-47)43-27-23-39(24-28-43)37-15-7-2-8-16-37;25-22-16-18(11-13-23(26)20-7-3-1-4-8-20)15-19(17-22)12-14-24(27)21-9-5-2-6-10-21;21-19(15-20-13-5-2-6-14-20)18-11-9-17(10-12-18)16-7-3-1-4-8-16;1-2(3)4;;/h1-35H;1-17H;1-14H,15H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;13-11+,14-12+;;;;.

What are the key properties of 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?

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 has a molecular weight of 1616.40 g/mol, XLogP of 21.60, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158031193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).