3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)

C107H96BBrF2N4O6P4PdS2 — CID 157303235

About 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)

3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 157303235) has the molecular formula C107H96BBrF2N4O6P4PdS2 and a molecular weight of 1957.13 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 157303235
• Molecular Formula: C107H96BBrF2N4O6P4PdS2
• Molecular Weight: 1957.13 g/mol
• Exact Mass: 1954.40
• IUPAC Name: 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)
• SMILES: C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cnc32)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H22BFN2O4S.4C18H15P.C14H10BrFN2O2S.CH4.Pd/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;;/h6-12H,1-5H3;4*1-15H;2-8H,1H3;1H4
• InChIKey: BCDKVFNNEWYPNP-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1957.13
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane) (CID 157303235) is 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane) is C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cnc32)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The InChIKey is BCDKVFNNEWYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.4C18H15P.C14H10BrFN2O2S.CH4.Pd/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;;/h6-12H,1-5H3;4*1-15H;2-8H,1H3;1H4;.

What are the key properties of 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane)?

3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1957.13 g/mol, XLogP of 20.92, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157303235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).