1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium

C₅₈H₆₈BBrN₈O₆PdS₂ — CID 158931819

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium (PubChem CID 158931819) has the molecular formula C₅₈H₆₈BBrN₈O₆PdS₂ and a molecular weight of 1234.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium
• PubChem CID: 158931819
• Molecular Formula: C₅₈H₆₈BBrN₈O₆PdS₂
• Molecular Weight: 1234.50 g/mol
• Exact Mass: 1232.30
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium
• SMILES: C.C.CC1(C)C=CC(B2OC(C)(C)C(C)(C)O2)=CC1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(C)(C)C=C4)cc23)cn1.[Pd]
• InChI: InChI=1S/C25H24N4O2S.C17H13BrN4O2S.C14H23BO2.2CH4.Pd/c1-25(2)11-9-18(10-12-25)19-13-22-23(20-15-27-28(3)16-20)17-29(24(22)26-14-19)32(30,31)21-7-5-4-6-8-21;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;1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15;;;/h4-11,13-17H,12H2,1-3H3;2-11H,1H3;7-9H,10H2,1-6H3;2*1H4
• InChIKey: JJDUGTDOUDBYSP-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 158.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.50
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium (CID 158931819) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium is C.C.CC1(C)C=CC(B2OC(C)(C)C(C)(C)O2)=CC1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(C)(C)C=C4)cc23)cn1.[Pd].

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium?

The InChIKey is JJDUGTDOUDBYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S.C17H13BrN4O2S.C14H23BO2.2CH4.Pd/c1-25(2)11-9-18(10-12-25)19-13-22-23(20-15-27-28(3)16-20)17-29(24(22)26-14-19)32(30,31)21-7-5-4-6-8-21;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;1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15;;;/h4-11,13-17H,12H2,1-3H3;2-11H,1H3;7-9H,10H2,1-6H3;2*1H4;.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium?

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium has a molecular weight of 1234.50 g/mol, XLogP of 13.28, 8 rotatable bonds, 0 hydrogen bond donors, and 14 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;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium is sourced from PubChem (CID 158931819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158931819 — identifiers, structure, computed properties (public domain)

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