2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C123H128B4Br3IN20O16S2 — CID 161282220

About 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161282220) has the molecular formula C123H128B4Br3IN20O16S2 and a molecular weight of 2616.50 g/mol. Its IUPAC name is 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161282220
• Molecular Formula: C123H128B4Br3IN20O16S2
• Molecular Weight: 2616.50 g/mol
• Exact Mass: 2612.62
• IUPAC Name: 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-n2nccn2)c1.Brc1cccc(Br)c1.C1=CN=NC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-n3nccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-n3nccn3)c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3nccn3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H30N6O4S.C29H24IN3O4S.2C14H18BN3O2.C12H24B2O4.C8H6BrN3.C6H4Br2.C3H4N2/c1-47-37(44)33-24-38-36(41(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)35-32(33)23-34(42(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(22-29)43-39-20-21-40-43;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-13(2)14(3,4)20-15(19-13)11-6-5-7-12(10-11)18-16-8-9-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1/h2-24H,25-26H2,1H3;2-18H,19-20H2,1H3;2*5-10H,1-4H3;1-8H3;1-6H;1-4H;1-2H,3H2
• InChIKey: VFFXMNXYYYUNIA-UHFFFAOYSA-N
• XLogP: 23.98
• TPSA: 384.40 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2616.50
LogP ≤ 5	23.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161282220) is 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-n2nccn2)c1.Brc1cccc(Br)c1.C1=CN=NC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-n3nccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-n3nccn3)c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3nccn3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VFFXMNXYYYUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O4S.C29H24IN3O4S.2C14H18BN3O2.C12H24B2O4.C8H6BrN3.C6H4Br2.C3H4N2/c1-47-37(44)33-24-38-36(41(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)35-32(33)23-34(42(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(22-29)43-39-20-21-40-43;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-13(2)14(3,4)20-15(19-13)11-6-5-7-12(10-11)18-16-8-9-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1/h2-24H,25-26H2,1H3;2-18H,19-20H2,1H3;2*5-10H,1-4H3;1-8H3;1-6H;1-4H;1-2H,3H2.

What are the key properties of 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2616.50 g/mol, XLogP of 23.98, 24 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161282220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).