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

C79H63Br3N4O5 — CID 158672701

About 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

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 (PubChem CID 158672701) has the molecular formula C79H63Br3N4O5 and a molecular weight of 1388.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158672701
• Molecular Formula: C79H63Br3N4O5
• Molecular Weight: 1388.11 g/mol
• Exact Mass: 1384.23
• IUPAC Name: 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
• SMILES: Brc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)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)c1ccccc1.[Br-]
• InChI: InChI=1S/C40H27BrN2.C24H17BrO2.C13H12NO.C2H4O2.BrH.H3N/c41-36-22-32(34-24-37(28-13-5-1-6-14-28)42-38(25-34)29-15-7-2-8-16-29)21-33(23-36)35-26-39(30-17-9-3-10-18-30)43-40(27-35)31-19-11-4-12-20-31;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;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-2(3)4;;/h1-27H;1-17H;1-10H,11H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;13-11+,14-12+
• InChIKey: ZWTBEVXRDQVSRF-JOTOKZKRSA-M
• XLogP: 16.60
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.11
LogP ≤ 5	16.60
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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)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)c1ccccc1.[Br-].

What is the InChIKey of 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?

The InChIKey is ZWTBEVXRDQVSRF-JOTOKZKRSA-M. The full InChI is InChI=1S/C40H27BrN2.C24H17BrO2.C13H12NO.C2H4O2.BrH.H3N/c41-36-22-32(34-24-37(28-13-5-1-6-14-28)42-38(25-34)29-15-7-2-8-16-29)21-33(23-36)35-26-39(30-17-9-3-10-18-30)43-40(27-35)31-19-11-4-12-20-31;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;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-2(3)4;;/h1-27H;1-17H;1-10H,11H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;13-11+,14-12+;;;;.

What are the key properties of 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?

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 has a molecular weight of 1388.11 g/mol, XLogP of 16.60, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158672701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).