1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)

C96H110BBrCl2N8O8P2PdS2Si2 — CID 158041405

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane) (PubChem CID 158041405) has the molecular formula C96H110BBrCl2N8O8P2PdS2Si2 and a molecular weight of 1954.28 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)
• PubChem CID: 158041405
• Molecular Formula: C96H110BBrCl2N8O8P2PdS2Si2
• Molecular Weight: 1954.28 g/mol
• Exact Mass: 1950.46
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)
• SMILES: CC1(C)OB(/C=C/CCO[Si](C)(C)C(C)(C)C)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(/C=C/CCO[Si](C)(C)C(C)(C)C)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H34N4O3SSi.2C18H15P.C17H13BrN4O2S.C16H33BO3Si.2ClH.Pd/c1-27(2,3)36(5,6)34-15-11-10-12-21-16-24-25(22-18-29-30(4)19-22)20-31(26(24)28-17-21)35(32,33)23-13-8-7-9-14-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-14(2,3)21(8,9)18-13-11-10-12-17-19-15(4,5)16(6,7)20-17;;;/h7-10,12-14,16-20H,11,15H2,1-6H3;2*1-15H;2-11H,1H3;10,12H,11,13H2,1-9H3;2*1H;/q;;;;;;;+2/p-2/b12-10+;;;;12-10+
• InChIKey: FIJZCIJKVFFPRG-ZBYOWCNBSA-L
• XLogP: 22.39
• TPSA: 176.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.28
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane) (CID 158041405) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane).

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane) is CC1(C)OB(/C=C/CCO[Si](C)(C)C(C)(C)C)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(/C=C/CCO[Si](C)(C)C(C)(C)C)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)?

The InChIKey is FIJZCIJKVFFPRG-ZBYOWCNBSA-L. The full InChI is InChI=1S/C27H34N4O3SSi.2C18H15P.C17H13BrN4O2S.C16H33BO3Si.2ClH.Pd/c1-27(2,3)36(5,6)34-15-11-10-12-21-16-24-25(22-18-29-30(4)19-22)20-31(26(24)28-17-21)35(32,33)23-13-8-7-9-14-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-14(2,3)21(8,9)18-13-11-10-12-17-19-15(4,5)16(6,7)20-17;;;/h7-10,12-14,16-20H,11,15H2,1-6H3;2*1-15H;2-11H,1H3;10,12H,11,13H2,1-9H3;2*1H;/q;;;;;;;+2/p-2/b12-10+;;;;12-10+;;;.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane)?

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane) has a molecular weight of 1954.28 g/mol, XLogP of 22.39, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;[(E)-4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]but-3-enoxy]-tert-butyl-dimethylsilane;tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane;dichloropalladium;bis(triphenylphosphane) is sourced from PubChem (CID 158041405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).