3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C126H140B4Br2IN23O16S2 — CID 172943482

About 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 172943482) has the molecular formula C126H140B4Br2IN23O16S2 and a molecular weight of 2626.74 g/mol. Its IUPAC name is 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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: 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 172943482
• Molecular Formula: C126H140B4Br2IN23O16S2
• Molecular Weight: 2626.74 g/mol
• Exact Mass: 2623.81
• IUPAC Name: 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-n2cnnc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.CN(C)/C=N/N=C/N(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3cnnc3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Nc1cccc(Br)c1
• InChI: InChI=1S/C37H30N6O4S.C29H24IN3O4S.2C14H18BN3O2.C12H24B2O4.C8H6BrN3.C6H6BrN.C6H14N4/c1-47-37(44)33-22-38-36(41(23-27-12-5-2-6-13-27)24-28-14-7-3-8-15-28)35-32(33)21-34(43(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(20-29)42-25-39-40-26-42;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(8-11)18-9-16-17-10-18;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(4-7)12-5-10-11-6-12;7-5-2-1-3-6(8)4-5;1-9(2)5-7-8-6-10(3)4/h2-22,25-26H,23-24H2,1H3;2-18H,19-20H2,1H3;2*5-10H,1-4H3;1-8H3;1-6H;1-4H,8H2;5-6H,1-4H3/b;;;;;;;7-5+,8-6+
• InChIKey: MORMMOYUMBVUBK-YGZYQNOSSA-N
• XLogP: 21.91
• TPSA: 416.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.74
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 172943482) is 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-n2cnnc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.CN(C)/C=N/N=C/N(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3cnnc3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Nc1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 MORMMOYUMBVUBK-YGZYQNOSSA-N. The full InChI is InChI=1S/C37H30N6O4S.C29H24IN3O4S.2C14H18BN3O2.C12H24B2O4.C8H6BrN3.C6H6BrN.C6H14N4/c1-47-37(44)33-22-38-36(41(23-27-12-5-2-6-13-27)24-28-14-7-3-8-15-28)35-32(33)21-34(43(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(20-29)42-25-39-40-26-42;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(8-11)18-9-16-17-10-18;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(4-7)12-5-10-11-6-12;7-5-2-1-3-6(8)4-5;1-9(2)5-7-8-6-10(3)4/h2-22,25-26H,23-24H2,1H3;2-18H,19-20H2,1H3;2*5-10H,1-4H3;1-8H3;1-6H;1-4H,8H2;5-6H,1-4H3/b;;;;;;;7-5+,8-6+.

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

3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 2626.74 g/mol, XLogP of 21.91, 27 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;4-(3-bromophenyl)-1,2,4-triazole;N'-[(E)-dimethylaminomethylideneamino]-N,N-dimethylmethanimidamide;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-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 172943482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).