1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)

C84H76BBrCl2N8O6P2PdS2 — CID 158252249

About 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)

1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane) (PubChem CID 158252249) has the molecular formula C84H76BBrCl2N8O6P2PdS2 and a molecular weight of 1687.71 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)
• PubChem CID: 158252249
• Molecular Formula: C84H76BBrCl2N8O6P2PdS2
• Molecular Weight: 1687.71 g/mol
• Exact Mass: 1684.25
• IUPAC Name: 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)
• SMILES: Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5CCC4C5)cc23)cn1.OB(O)C1=CC2CCC1C2.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H22N4O2S.2C18H15P.C17H13BrN4O2S.C7H11BO2.2ClH.Pd/c1-27-14-19(13-26-27)23-15-28(31(29,30)20-5-3-2-4-6-20)24-22(23)11-18(12-25-24)21-10-16-7-8-17(21)9-16;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;9-8(10)7-4-5-1-2-6(7)3-5;;;/h2-6,10-17H,7-9H2,1H3;2*1-15H;2-11H,1H3;4-6,9-10H,1-3H2;2*1H;/q;;;;;;;+2/p-2
• InChIKey: GGVZBRUACHFBLV-UHFFFAOYSA-L
• XLogP: 16.54
• TPSA: 180.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.71
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)?

The IUPAC name of 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane) (CID 158252249) is 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane).

What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)?

The canonical SMILES for 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane) is Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5CCC4C5)cc23)cn1.OB(O)C1=CC2CCC1C2.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)?

The InChIKey is GGVZBRUACHFBLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N4O2S.2C18H15P.C17H13BrN4O2S.C7H11BO2.2ClH.Pd/c1-27-14-19(13-26-27)23-15-28(31(29,30)20-5-3-2-4-6-20)24-22(23)11-18(12-25-24)21-10-16-7-8-17(21)9-16;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;9-8(10)7-4-5-1-2-6(7)3-5;;;/h2-6,10-17H,7-9H2,1H3;2*1-15H;2-11H,1H3;4-6,9-10H,1-3H2;2*1H;/q;;;;;;;+2/p-2.

What are the key properties of 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane)?

1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane) has a molecular weight of 1687.71 g/mol, XLogP of 16.54, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(2-bicyclo[2.2.1]hept-2-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-bicyclo[2.2.1]hept-2-enylboronic acid;dichloropalladium;bis(triphenylphosphane) is sourced from PubChem (CID 158252249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).