1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane

C98H101BBr3F4IN14O6Sn — CID 165016043

About 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane

1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane (PubChem CID 165016043) has the molecular formula C98H101BBr3F4IN14O6Sn and a molecular weight of 2143.11 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane.

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane
• PubChem CID: 165016043
• Molecular Formula: C98H101BBr3F4IN14O6Sn
• Molecular Weight: 2143.11 g/mol
• Exact Mass: 2140.37
• IUPAC Name: 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1nccn1C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1ccnc1-c1ccc(Br)c(F)c1.Cn1ccnc1-c1ccc(Br)c(F)c1.Fc1cc(I)ccc1Br
• InChI: InChI=1S/C33H28FN5O2.C23H22BN3O4.2C10H8BrFN2.C6H3BrFI.C4H5N2.3C4H9.Sn/c1-38-16-15-35-31(38)24-13-14-25(28(34)17-24)29-18-26-27(33(40)41-2)19-36-32(30(26)37-29)39(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23;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*1-14-5-4-13-10(14)7-2-3-8(11)9(12)6-7;7-5-2-1-4(9)3-6(5)8;1-6-3-2-5-4-6;3*1-3-4-2;/h3-19,37H,20-21H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-6H,1H3;1-3H;2-3H,1H3;3*1,3-4H2,2H3
• InChIKey: KKXDIGVCNUHDRY-UHFFFAOYSA-N
• XLogP: 22.65
• TPSA: 228.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.11
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane?

The IUPAC name of 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane (CID 165016043) is 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane.

What is the SMILES notation for 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane?

The canonical SMILES for 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1nccn1C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1ccnc1-c1ccc(Br)c(F)c1.Cn1ccnc1-c1ccc(Br)c(F)c1.Fc1cc(I)ccc1Br.

What is the InChIKey of 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane?

The InChIKey is KKXDIGVCNUHDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2.C23H22BN3O4.2C10H8BrFN2.C6H3BrFI.C4H5N2.3C4H9.Sn/c1-38-16-15-35-31(38)24-13-14-25(28(34)17-24)29-18-26-27(33(40)41-2)19-36-32(30(26)37-29)39(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23;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*1-14-5-4-13-10(14)7-2-3-8(11)9(12)6-7;7-5-2-1-4(9)3-6(5)8;1-6-3-2-5-4-6;3*1-3-4-2;/h3-19,37H,20-21H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-6H,1H3;1-3H;2-3H,1H3;3*1,3-4H2,2H3;.

What are the key properties of 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane?

1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane has a molecular weight of 2143.11 g/mol, XLogP of 22.65, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-4-iodobenzene;bis(2-(4-bromo-3-fluorophenyl)-1-methylimidazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;tributyl-(1-methylimidazol-2-yl)stannane is sourced from PubChem (CID 165016043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).