(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C134H97B2Br3N16O7 — CID 159873307

About (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159873307) has the molecular formula C134H97B2Br3N16O7 and a molecular weight of 2304.69 g/mol. Its IUPAC name is (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 159873307
• Molecular Formula: C134H97B2Br3N16O7
• Molecular Weight: 2304.69 g/mol
• Exact Mass: 2300.55
• IUPAC Name: (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1cc2cccnc2c2ncccc12.Brc1ccc2nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)ccc2c1.CC(=O)c1cccc(-c2cc3cccnc3c3ncccc23)c1.CC(=O)c1cccc(B(O)O)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1ccc(-c2ccc3cc(-c4ccc5nc(-c6cccc(-c7cc8cccnc8c8ncccc78)n6)ccc5c4)ccc3n2)nc1
• InChI: InChI=1S/C40H24N6.C27H16BrN3.C20H21BN2O2.C20H14N2O.C12H7BrN2.C8H9BO3.C7H6BrNO/c1-2-19-41-35(8-1)37-17-13-27-22-25(11-15-32(27)44-37)26-12-16-33-28(23-26)14-18-38(45-33)36-10-3-9-34(46-36)31-24-29-6-4-20-42-39(29)40-30(31)7-5-21-43-40;28-21-9-11-25-19(15-21)8-10-24(31-25)18-5-1-4-17(14-18)23-16-20-6-2-12-29-26(20)27-22(23)7-3-13-30-27;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;1-13(23)14-5-2-6-15(11-14)18-12-16-7-3-9-21-19(16)20-17(18)8-4-10-22-20;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;1-6(10)7-3-2-4-8(5-7)9(11)12;8-6-1-2-7(9)5(3-6)4-10/h1-24H;1-16H;5-13H,1-4H3;2-12H,1H3;1-7H;2-5,11-12H,1H3;1-4H,9H2
• InChIKey: NSOVMUIJMFKQKT-UHFFFAOYSA-N
• XLogP: 29.97
• TPSA: 329.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.69
LogP ≤ 5	29.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159873307) is (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1cc2cccnc2c2ncccc12.Brc1ccc2nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)ccc2c1.CC(=O)c1cccc(-c2cc3cccnc3c3ncccc23)c1.CC(=O)c1cccc(B(O)O)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1ccc(-c2ccc3cc(-c4ccc5nc(-c6cccc(-c7cc8cccnc8c8ncccc78)n6)ccc5c4)ccc3n2)nc1.

What is the InChIKey of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is NSOVMUIJMFKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6.C27H16BrN3.C20H21BN2O2.C20H14N2O.C12H7BrN2.C8H9BO3.C7H6BrNO/c1-2-19-41-35(8-1)37-17-13-27-22-25(11-15-32(27)44-37)26-12-16-33-28(23-26)14-18-38(45-33)36-10-3-9-34(46-36)31-24-29-6-4-20-42-39(29)40-30(31)7-5-21-43-40;28-21-9-11-25-19(15-21)8-10-24(31-25)18-5-1-4-17(14-18)23-16-20-6-2-12-29-26(20)27-22(23)7-3-13-30-27;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;1-13(23)14-5-2-6-15(11-14)18-12-16-7-3-9-21-19(16)20-17(18)8-4-10-22-20;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;1-6(10)7-3-2-4-8(5-7)9(11)12;8-6-1-2-7(9)5(3-6)4-10/h1-24H;1-16H;5-13H,1-4H3;2-12H,1H3;1-7H;2-5,11-12H,1H3;1-4H,9H2.

What are the key properties of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 2304.69 g/mol, XLogP of 29.97, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;5-bromo-1,10-phenanthroline;5-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-5-yl)phenyl]ethanone;5-[6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-2-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159873307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).