1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid

C76H53BBr3N9O6 — CID 158881566

About 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid

1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid (PubChem CID 158881566) has the molecular formula C76H53BBr3N9O6 and a molecular weight of 1438.84 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid
• PubChem CID: 158881566
• Molecular Formula: C76H53BBr3N9O6
• Molecular Weight: 1438.84 g/mol
• Exact Mass: 1435.18
• IUPAC Name: 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid
• SMILES: Brc1ccc(-c2nc3ccccc3c3c2ccc2cccnc23)cc1.Brc1cccc2cccnc12.Nc1ccccc1-c1cccc2cccnc12.O=[N+]([O-])c1ccccc1-c1cccc2cccnc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccc2cccnc12
• InChI: InChI=1S/C22H13BrN2.C15H10N2O2.C15H12N2.C9H8BNO2.C9H6BrN.C6H4BrNO2/c23-16-10-7-15(8-11-16)21-18-12-9-14-4-3-13-24-22(14)20(18)17-5-1-2-6-19(17)25-21;18-17(19)14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-16-15(11)13;16-14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-17-15(11)13;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;10-8-5-1-3-7-4-2-6-11-9(7)8;7-5-3-1-2-4-6(5)8(9)10/h1-13H;1-10H;1-10H,16H2;1-6,12-13H;1-6H;1-4H
• InChIKey: JDBYZTWKIIULSU-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 230.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.84
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid?

The IUPAC name of 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid (CID 158881566) is 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid.

What is the SMILES notation for 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid?

The canonical SMILES for 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid is Brc1ccc(-c2nc3ccccc3c3c2ccc2cccnc23)cc1.Brc1cccc2cccnc12.Nc1ccccc1-c1cccc2cccnc12.O=[N+]([O-])c1ccccc1-c1cccc2cccnc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccc2cccnc12.

What is the InChIKey of 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid?

The InChIKey is JDBYZTWKIIULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2.C15H10N2O2.C15H12N2.C9H8BNO2.C9H6BrN.C6H4BrNO2/c23-16-10-7-15(8-11-16)21-18-12-9-14-4-3-13-24-22(14)20(18)17-5-1-2-6-19(17)25-21;18-17(19)14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-16-15(11)13;16-14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-17-15(11)13;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;10-8-5-1-3-7-4-2-6-11-9(7)8;7-5-3-1-2-4-6(5)8(9)10/h1-13H;1-10H;1-10H,16H2;1-6,12-13H;1-6H;1-4H.

What are the key properties of 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid?

1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid has a molecular weight of 1438.84 g/mol, XLogP of 18.93, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid is sourced from PubChem (CID 158881566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).