5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C72H70B2Br2F4IN19O8S — CID 165035318

About 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165035318) has the molecular formula C72H70B2Br2F4IN19O8S and a molecular weight of 1745.87 g/mol. Its IUPAC name is 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165035318
• Molecular Formula: C72H70B2Br2F4IN19O8S
• Molecular Weight: 1745.87 g/mol
• Exact Mass: 1743.29
• IUPAC Name: 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1nnc(-c2cccc(Br)c2F)n1.Fc1c(Br)cccc1-c1nn[nH]n1
• InChI: InChI=1S/C29H24IN3O4S.2C14H18BFN4O2.C8H6BrFN4.C7H4BrFN4/c1-37-29(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)22-15(21-13)10-8-6-7-9(11(10)16)12-17-19-20(5)18-12;1-14-12-8(11-13-14)5-3-2-4-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7-10-12-13-11-7/h2-18H,19-20H2,1H3;2*6-8H,1-5H3;2-4H,1H3;1-3H,(H,10,11,12,13)
• InChIKey: NHFVTYSWVLGMNM-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 303.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.87
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 165035318) is 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1nnc(-c2cccc(Br)c2F)n1.Fc1c(Br)cccc1-c1nn[nH]n1.

What is the InChIKey of 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is NHFVTYSWVLGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C14H18BFN4O2.C8H6BrFN4.C7H4BrFN4/c1-37-29(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)22-15(21-13)10-8-6-7-9(11(10)16)12-17-19-20(5)18-12;1-14-12-8(11-13-14)5-3-2-4-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7-10-12-13-11-7/h2-18H,19-20H2,1H3;2*6-8H,1-5H3;2-4H,1H3;1-3H,(H,10,11,12,13).

What are the key properties of 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1745.87 g/mol, XLogP of 12.05, 14 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165035318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).