3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine

C110H86Br5ClN2O7P4 — CID 161225929

About 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine

3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine (PubChem CID 161225929) has the molecular formula C110H86Br5ClN2O7P4 and a molecular weight of 2106.77 g/mol. Its IUPAC name is 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine.

Molecular Properties

• Compound Name: 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine
• PubChem CID: 161225929
• Molecular Formula: C110H86Br5ClN2O7P4
• Molecular Weight: 2106.77 g/mol
• Exact Mass: 2100.10
• IUPAC Name: 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine
• SMILES: Brc1cccc(-c2cc(-c3cccc(Br)c3)nc(-c3cccc(Br)c3)c2)c1.C.CC(=O)c1cccc(Br)c1.ClP(c1ccccc1)c1ccccc1.O=Cc1cccc(Br)c1.O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)c2)c1.OO
• InChI: InChI=1S/C59H44NO3P3.C23H14Br3N.C12H10ClP.C8H7BrO.C7H5BrO.CH4.H2O2/c61-64(49-25-7-1-8-26-49,50-27-9-2-10-28-50)55-37-19-22-45(40-55)48-43-58(46-23-20-38-56(41-46)65(62,51-29-11-3-12-30-51)52-31-13-4-14-32-52)60-59(44-48)47-24-21-39-57(42-47)66(63,53-33-15-5-16-34-53)54-35-17-6-18-36-54;24-19-7-1-4-15(10-19)18-13-22(16-5-2-8-20(25)11-16)27-23(14-18)17-6-3-9-21(26)12-17;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6(10)7-3-2-4-8(9)5-7;8-7-3-1-2-6(4-7)5-9;;1-2/h1-44H;1-14H;1-10H;2-5H,1H3;1-5H;1H4;1-2H
• InChIKey: UYCVHBDBGOESQJ-UHFFFAOYSA-N
• XLogP: 28.21
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2106.77
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine?

The IUPAC name of 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine (CID 161225929) is 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine.

What is the SMILES notation for 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine?

The canonical SMILES for 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine is Brc1cccc(-c2cc(-c3cccc(Br)c3)nc(-c3cccc(Br)c3)c2)c1.C.CC(=O)c1cccc(Br)c1.ClP(c1ccccc1)c1ccccc1.O=Cc1cccc(Br)c1.O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)c2)c1.OO.

What is the InChIKey of 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine?

The InChIKey is UYCVHBDBGOESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44NO3P3.C23H14Br3N.C12H10ClP.C8H7BrO.C7H5BrO.CH4.H2O2/c61-64(49-25-7-1-8-26-49,50-27-9-2-10-28-50)55-37-19-22-45(40-55)48-43-58(46-23-20-38-56(41-46)65(62,51-29-11-3-12-30-51)52-31-13-4-14-32-52)60-59(44-48)47-24-21-39-57(42-47)66(63,53-33-15-5-16-34-53)54-35-17-6-18-36-54;24-19-7-1-4-15(10-19)18-13-22(16-5-2-8-20(25)11-16)27-23(14-18)17-6-3-9-21(26)12-17;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6(10)7-3-2-4-8(9)5-7;8-7-3-1-2-6(4-7)5-9;;1-2/h1-44H;1-14H;1-10H;2-5H,1H3;1-5H;1H4;1-2H.

What are the key properties of 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine?

3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine has a molecular weight of 2106.77 g/mol, XLogP of 28.21, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine is sourced from PubChem (CID 161225929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).