4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid

C103H75BBr4FN17O7 — CID 159283549

About 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid

4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid (PubChem CID 159283549) has the molecular formula C103H75BBr4FN17O7 and a molecular weight of 2012.27 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid
• PubChem CID: 159283549
• Molecular Formula: C103H75BBr4FN17O7
• Molecular Weight: 2012.27 g/mol
• Exact Mass: 2007.28
• IUPAC Name: 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid
• SMILES: Brc1ccc2c(c1)ncn2-c1ccccc1.Brc1ccc2c(c1)ncn2-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1F.O=[N+]([O-])c1cc(Br)ccc1Nc1ccccc1.OB(O)c1ccncc1.[O-][n+]1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cc1.c1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1.c1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1
• InChI: InChI=1S/C18H13N3O.2C18H13N3.2C13H9BrN2.C12H9BrN2O2.C6H3BrFNO2.C5H6BNO2/c22-20-10-8-14(9-11-20)15-6-7-18-17(12-15)19-13-21(18)16-4-2-1-3-5-16;2*1-2-4-16(5-3-1)21-13-20-17-12-15(6-7-18(17)21)14-8-10-19-11-9-14;2*14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11;13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10;7-4-1-2-5(8)6(3-4)9(10)11;8-6(9)5-1-3-7-4-2-5/h1-13H;2*1-13H;2*1-9H;1-8,14H;1-3H;1-4,8-9H
• InChIKey: KZFKDQQKMRVMRE-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 293.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.27
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid?

The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid (CID 159283549) is 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid.

What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid?

The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid is Brc1ccc2c(c1)ncn2-c1ccccc1.Brc1ccc2c(c1)ncn2-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1F.O=[N+]([O-])c1cc(Br)ccc1Nc1ccccc1.OB(O)c1ccncc1.[O-][n+]1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cc1.c1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1.c1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1.

What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid?

The InChIKey is KZFKDQQKMRVMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O.2C18H13N3.2C13H9BrN2.C12H9BrN2O2.C6H3BrFNO2.C5H6BNO2/c22-20-10-8-14(9-11-20)15-6-7-18-17(12-15)19-13-21(18)16-4-2-1-3-5-16;2*1-2-4-16(5-3-1)21-13-20-17-12-15(6-7-18(17)21)14-8-10-19-11-9-14;2*14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11;13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10;7-4-1-2-5(8)6(3-4)9(10)11;8-6(9)5-1-3-7-4-2-5/h1-13H;2*1-13H;2*1-9H;1-8,14H;1-3H;1-4,8-9H.

What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid?

4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid has a molecular weight of 2012.27 g/mol, XLogP of 24.44, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid is sourced from PubChem (CID 159283549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).