2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid

C136H91BBr4N12O5 — CID 159016566

About 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid

2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid (PubChem CID 159016566) has the molecular formula C136H91BBr4N12O5 and a molecular weight of 2303.73 g/mol. Its IUPAC name is 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid.

Molecular Properties

• Compound Name: 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid
• PubChem CID: 159016566
• Molecular Formula: C136H91BBr4N12O5
• Molecular Weight: 2303.73 g/mol
• Exact Mass: 2298.41
• IUPAC Name: 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid
• SMILES: Brc1ccc2nc(-c3cc(-c4ccnc5ccccc45)cc(-c4ccnc5ccccc45)c3)ccc2c1.CC(=O)c1cc(-c2ccnc3ccccc23)cc(-c2ccnc3ccccc23)c1.CC(=O)c1cc(Br)cc(Br)c1.Nc1ccc(Br)cc1C=O.OB(O)c1ccnc2ccccc12.c1cncc(-c2cccc(-c3ccc4cc(-c5ccc6nc(-c7cc(-c8cccc9ncccc89)cc(-c8ccnc9ccccc89)c7)ccc6c5)ccc4n3)c2)c1
• InChI: InChI=1S/C53H33N5.C33H20BrN3.C26H18N2O.C9H8BNO2.C8H6Br2O.C7H6BrNO/c1-2-13-52-46(10-1)45(23-26-56-52)42-30-41(44-11-4-14-53-47(44)12-6-25-55-53)31-43(32-42)51-22-18-39-29-36(16-20-50(39)58-51)35-15-19-49-38(28-35)17-21-48(57-49)37-8-3-7-34(27-37)40-9-5-24-54-33-40;34-25-10-12-30-21(20-25)9-11-31(37-30)24-18-22(26-13-15-35-32-7-3-1-5-28(26)32)17-23(19-24)27-14-16-36-33-8-4-2-6-29(27)33;1-17(29)18-14-19(21-10-12-27-25-8-4-2-6-23(21)25)16-20(15-18)22-11-13-28-26-9-5-3-7-24(22)26;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5(11)6-2-7(9)4-8(10)3-6;8-6-1-2-7(9)5(3-6)4-10/h1-33H;1-20H;2-16H,1H3;1-6,12-13H;2-4H,1H3;1-4H,9H2
• InChIKey: JTDYBQYDGOLUSN-UHFFFAOYSA-N
• XLogP: 33.86
• TPSA: 259.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2303.73
LogP ≤ 5	33.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid?

The IUPAC name of 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid (CID 159016566) is 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid.

What is the SMILES notation for 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid?

The canonical SMILES for 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid is Brc1ccc2nc(-c3cc(-c4ccnc5ccccc45)cc(-c4ccnc5ccccc45)c3)ccc2c1.CC(=O)c1cc(-c2ccnc3ccccc23)cc(-c2ccnc3ccccc23)c1.CC(=O)c1cc(Br)cc(Br)c1.Nc1ccc(Br)cc1C=O.OB(O)c1ccnc2ccccc12.c1cncc(-c2cccc(-c3ccc4cc(-c5ccc6nc(-c7cc(-c8cccc9ncccc89)cc(-c8ccnc9ccccc89)c7)ccc6c5)ccc4n3)c2)c1.

What is the InChIKey of 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid?

The InChIKey is JTDYBQYDGOLUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5.C33H20BrN3.C26H18N2O.C9H8BNO2.C8H6Br2O.C7H6BrNO/c1-2-13-52-46(10-1)45(23-26-56-52)42-30-41(44-11-4-14-53-47(44)12-6-25-55-53)31-43(32-42)51-22-18-39-29-36(16-20-50(39)58-51)35-15-19-49-38(28-35)17-21-48(57-49)37-8-3-7-34(27-37)40-9-5-24-54-33-40;34-25-10-12-30-21(20-25)9-11-31(37-30)24-18-22(26-13-15-35-32-7-3-1-5-28(26)32)17-23(19-24)27-14-16-36-33-8-4-2-6-29(27)33;1-17(29)18-14-19(21-10-12-27-25-8-4-2-6-23(21)25)16-20(15-18)22-11-13-28-26-9-5-3-7-24(22)26;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5(11)6-2-7(9)4-8(10)3-6;8-6-1-2-7(9)5(3-6)4-10/h1-33H;1-20H;2-16H,1H3;1-6,12-13H;2-4H,1H3;1-4H,9H2.

What are the key properties of 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid?

2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid has a molecular weight of 2303.73 g/mol, XLogP of 33.86, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid is sourced from PubChem (CID 159016566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).