dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)

C112H103BCl2Cs2IN9O15P2PdS2 — CID 158366916

About dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)

dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (PubChem CID 158366916) has the molecular formula C112H103BCl2Cs2IN9O15P2PdS2 and a molecular weight of 2522.04 g/mol. Its IUPAC name is dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane).

Molecular Properties

• Compound Name: dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• PubChem CID: 158366916
• Molecular Formula: C112H103BCl2Cs2IN9O15P2PdS2
• Molecular Weight: 2522.04 g/mol
• Exact Mass: 2519.21
• IUPAC Name: dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• SMILES: CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.N#Cc1cc(-c2c[nH]c3ncccc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccc1OC1CCOCC1.O=CO[O-].O=S(=O)(c1ccccc1)n1cc(I)c2cccnc21.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H21N3O4S.C19H17N3O2.C18H24BNO4.2C18H15P.C13H9IN2O2S.CH2O3.2ClH.2Cs.Pd.H/c26-16-19-15-18(8-9-24(19)32-20-10-13-31-14-11-20)23-17-28(25-22(23)7-4-12-27-25)33(29,30)21-5-2-1-3-6-21;20-11-14-10-13(17-12-22-19-16(17)2-1-7-21-19)3-4-18(14)24-15-5-8-23-9-6-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;2-1-4-3;;;;;;/h1-9,12,15,17,20H,10-11,13-14H2;1-4,7,10,12,15H,5-6,8-9H2,(H,21,22);5-6,11,15H,7-10H2,1-4H3;2*1-15H;1-9H;1,3H;2*1H;;;;/q;;;;;;;;;2*+1;+2;-1/p-3
• InChIKey: PSVAYENNTZSRDZ-UHFFFAOYSA-K
• XLogP: 14.14
• TPSA: 327.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.04
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The IUPAC name of dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (CID 158366916) is dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane).

What is the SMILES notation for dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The canonical SMILES for dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.N#Cc1cc(-c2c[nH]c3ncccc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccc1OC1CCOCC1.O=CO[O-].O=S(=O)(c1ccccc1)n1cc(I)c2cccnc21.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The InChIKey is PSVAYENNTZSRDZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H21N3O4S.C19H17N3O2.C18H24BNO4.2C18H15P.C13H9IN2O2S.CH2O3.2ClH.2Cs.Pd.H/c26-16-19-15-18(8-9-24(19)32-20-10-13-31-14-11-20)23-17-28(25-22(23)7-4-12-27-25)33(29,30)21-5-2-1-3-6-21;20-11-14-10-13(17-12-22-19-16(17)2-1-7-21-19)3-4-18(14)24-15-5-8-23-9-6-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;2-1-4-3;;;;;;/h1-9,12,15,17,20H,10-11,13-14H2;1-4,7,10,12,15H,5-6,8-9H2,(H,21,22);5-6,11,15H,7-10H2,1-4H3;2*1-15H;1-9H;1,3H;2*1H;;;;/q;;;;;;;;;2*+1;+2;-1/p-3.

What are the key properties of dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) has a molecular weight of 2522.04 g/mol, XLogP of 14.14, 20 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;2-(oxan-4-yloxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) is sourced from PubChem (CID 158366916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).