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

C126H123BBrCl2Cs2N15O15P2PdS2 — CID 162091639

About dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (PubChem CID 162091639) has the molecular formula C126H123BBrCl2Cs2N15O15P2PdS2 and a molecular weight of 2747.39 g/mol. Its IUPAC name is dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• PubChem CID: 162091639
• Molecular Formula: C126H123BBrCl2Cs2N15O15P2PdS2
• Molecular Weight: 2747.39 g/mol
• Exact Mass: 2743.40
• IUPAC Name: dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• SMILES: C.C.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cn1.Cn1cc(-c2cnc3c(c2)c(-c2ccc(OC4CCOCC4)c(C#N)c2)cn3S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cnc3c(c2)c(Br)cn3S(=O)(=O)c2ccccc2)cn1.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H25N5O4S.C23H21N5O2.C18H24BNO4.2C18H15P.C17H13BrN4O2S.CH2O3.2CH4.2ClH.2Cs.Pd.H/c1-33-18-23(17-32-33)22-14-26-27(19-34(29(26)31-16-22)39(35,36)25-5-3-2-4-6-25)20-7-8-28(21(13-20)15-30)38-24-9-11-37-12-10-24;1-28-14-18(12-27-28)17-9-20-21(13-26-23(20)25-11-17)15-2-3-22(16(8-15)10-24)30-19-4-6-29-7-5-19;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;1-21-10-13(9-20-21)12-7-15-16(18)11-22(17(15)19-8-12)25(23,24)14-5-3-2-4-6-14;2-1-4-3;;;;;;;;/h2-8,13-14,16-19,24H,9-12H2,1H3;2-3,8-9,11-14,19H,4-7H2,1H3,(H,25,26);5-6,11,15H,7-10H2,1-4H3;2*1-15H;2-11H,1H3;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3
• InChIKey: VMUICFKWXSFYLN-UHFFFAOYSA-K
• XLogP: 16.78
• TPSA: 380.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2747.39
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (CID 162091639) is dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) is C.C.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cn1.Cn1cc(-c2cnc3c(c2)c(-c2ccc(OC4CCOCC4)c(C#N)c2)cn3S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cnc3c(c2)c(Br)cn3S(=O)(=O)c2ccccc2)cn1.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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 VMUICFKWXSFYLN-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H25N5O4S.C23H21N5O2.C18H24BNO4.2C18H15P.C17H13BrN4O2S.CH2O3.2CH4.2ClH.2Cs.Pd.H/c1-33-18-23(17-32-33)22-14-26-27(19-34(29(26)31-16-22)39(35,36)25-5-3-2-4-6-25)20-7-8-28(21(13-20)15-30)38-24-9-11-37-12-10-24;1-28-14-18(12-27-28)17-9-20-21(13-26-23(20)25-11-17)15-2-3-22(16(8-15)10-24)30-19-4-6-29-7-5-19;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;1-21-10-13(9-20-21)12-7-15-16(18)11-22(17(15)19-8-12)25(23,24)14-5-3-2-4-6-14;2-1-4-3;;;;;;;;/h2-8,13-14,16-19,24H,9-12H2,1H3;2-3,8-9,11-14,19H,4-7H2,1H3,(H,25,26);5-6,11,15H,7-10H2,1-4H3;2*1-15H;2-11H,1H3;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3.

What are the key properties of dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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 2747.39 g/mol, XLogP of 16.78, 23 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(benzenesulfonyl)-3-bromo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)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 162091639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).