1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C106H99BBr3F6N9O16 — CID 165004029

About 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165004029) has the molecular formula C106H99BBr3F6N9O16 and a molecular weight of 2119.52 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165004029
• Molecular Formula: C106H99BBr3F6N9O16
• Molecular Weight: 2119.52 g/mol
• Exact Mass: 2115.48
• IUPAC Name: 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: C1=COCC1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(C4CCCO4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1c(Br)cccc1C1CCCO1.Fc1c(Br)cccc1C1CCCO1.Nc1cccc(C2C=CCO2)c1F.O=[N+]([O-])c1cccc(Br)c1F.O=[N+]([O-])c1cccc(C2C=CCO2)c1F
• InChI: InChI=1S/C33H30FN3O3.C23H22BN3O4.2C10H10BrFO.C10H8FNO3.C10H10FNO.C6H3BrFNO2.C4H6O/c1-39-33(38)27-19-35-32(37(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23)31-26(27)18-28(36-31)24-14-8-15-25(30(24)34)29-16-9-17-40-29;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*11-8-4-1-3-7(10(8)12)9-5-2-6-13-9;11-10-7(9-5-2-6-15-9)3-1-4-8(10)12(13)14;11-10-7(3-1-4-8(10)12)9-5-2-6-13-9;7-4-2-1-3-5(6(4)8)9(10)11;1-2-4-5-3-1/h2-8,10-15,18-19,29,36H,9,16-17,20-21H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*1,3-4,9H,2,5-6H2;1-5,9H,6H2;1-5,9H,6,12H2;1-3H;1,3H,2,4H2
• InChIKey: IRPGZDQFEDTULP-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 324.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.52
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 165004029) is 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is C1=COCC1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(C4CCCO4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1c(Br)cccc1C1CCCO1.Fc1c(Br)cccc1C1CCCO1.Nc1cccc(C2C=CCO2)c1F.O=[N+]([O-])c1cccc(Br)c1F.O=[N+]([O-])c1cccc(C2C=CCO2)c1F.

What is the InChIKey of 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is IRPGZDQFEDTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3.C23H22BN3O4.2C10H10BrFO.C10H8FNO3.C10H10FNO.C6H3BrFNO2.C4H6O/c1-39-33(38)27-19-35-32(37(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23)31-26(27)18-28(36-31)24-14-8-15-25(30(24)34)29-16-9-17-40-29;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*11-8-4-1-3-7(10(8)12)9-5-2-6-13-9;11-10-7(9-5-2-6-15-9)3-1-4-8(10)12(13)14;11-10-7(3-1-4-8(10)12)9-5-2-6-13-9;7-4-2-1-3-5(6(4)8)9(10)11;1-2-4-5-3-1/h2-8,10-15,18-19,29,36H,9,16-17,20-21H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*1,3-4,9H,2,5-6H2;1-5,9H,6H2;1-5,9H,6,12H2;1-3H;1,3H,2,4H2.

What are the key properties of 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2119.52 g/mol, XLogP of 24.14, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-3-nitrobenzene;bis(2-(3-bromo-2-fluorophenyl)oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;2,3-dihydrofuran;3-(2,5-dihydrofuran-2-yl)-2-fluoroaniline;2-(2-fluoro-3-nitrophenyl)-2,5-dihydrofuran;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxolan-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165004029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).