dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)

C123H106BBrCl2Cs2N12O15P2PdS2 — CID 159642794

About dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)

dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane) (PubChem CID 159642794) has the molecular formula C123H106BBrCl2Cs2N12O15P2PdS2 and a molecular weight of 2652.20 g/mol. Its IUPAC name is dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane).

Molecular Properties

• Compound Name: dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)
• PubChem CID: 159642794
• Molecular Formula: C123H106BBrCl2Cs2N12O15P2PdS2
• Molecular Weight: 2652.20 g/mol
• Exact Mass: 2648.26
• IUPAC Name: dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)
• SMILES: C.C.Cl[Pd]Cl.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)ccc1OC1CCOCC1.N#Cc1ccc(B(O)O)cc1.O=CO[O-].[C-]#[N+]c1ccc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc1.[C-]#[N+]c1cnc2c(c1)c(-c1ccc(OC3CCOCC3)c(C#N)c1)cn2S(=O)(=O)c1ccccc1.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H20N4O4S.C26H20N4O2.C25H20BrN3O4S.2C18H15P.C7H6BNO2.CH2O3.2CH4.2ClH.2Cs.Pd.H/c1-28-20-14-23-24(17-30(26(23)29-16-20)35(31,32)22-5-3-2-4-6-22)18-7-8-25(19(13-18)15-27)34-21-9-11-33-12-10-21;1-28-21-5-2-17(3-6-21)20-13-23-24(16-30-26(23)29-15-20)18-4-7-25(19(12-18)14-27)32-22-8-10-31-11-9-22;26-19-13-22-23(16-29(25(22)28-15-19)34(30,31)21-4-2-1-3-5-21)17-6-7-24(18(12-17)14-27)33-20-8-10-32-11-9-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-5-6-1-3-7(4-2-6)8(10)11;2-1-4-3;;;;;;;;/h2-8,13-14,16-17,21H,9-12H2;2-7,12-13,15-16,22H,8-11H2,(H,29,30);1-7,12-13,15-16,20H,8-11H2;2*1-15H;1-4,10-11H;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3
• InChIKey: OKEIXGLIBDPWBC-UHFFFAOYSA-K
• XLogP: 17.26
• TPSA: 381.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2652.20
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)?

The IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane) (CID 159642794) is dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane).

What is the SMILES notation for dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)?

The canonical SMILES for dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane) is C.C.Cl[Pd]Cl.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)ccc1OC1CCOCC1.N#Cc1ccc(B(O)O)cc1.O=CO[O-].[C-]#[N+]c1ccc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc1.[C-]#[N+]c1cnc2c(c1)c(-c1ccc(OC3CCOCC3)c(C#N)c1)cn2S(=O)(=O)c1ccccc1.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)?

The InChIKey is OKEIXGLIBDPWBC-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H20N4O4S.C26H20N4O2.C25H20BrN3O4S.2C18H15P.C7H6BNO2.CH2O3.2CH4.2ClH.2Cs.Pd.H/c1-28-20-14-23-24(17-30(26(23)29-16-20)35(31,32)22-5-3-2-4-6-22)18-7-8-25(19(13-18)15-27)34-21-9-11-33-12-10-21;1-28-21-5-2-17(3-6-21)20-13-23-24(16-30-26(23)29-15-20)18-4-7-25(19(12-18)14-27)32-22-8-10-31-11-9-22;26-19-13-22-23(16-29(25(22)28-15-19)34(30,31)21-4-2-1-3-5-21)17-6-7-24(18(12-17)14-27)33-20-8-10-32-11-9-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-5-6-1-3-7(4-2-6)8(10)11;2-1-4-3;;;;;;;;/h2-8,13-14,16-17,21H,9-12H2;2-7,12-13,15-16,22H,8-11H2,(H,29,30);1-7,12-13,15-16,20H,8-11H2;2*1-15H;1-4,10-11H;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3.

What are the key properties of dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane)?

dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane) has a molecular weight of 2652.20 g/mol, XLogP of 17.26, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;(4-cyanophenyl)boronic acid;dichloropalladium;hydride;5-[5-(4-isocyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;methane;oxido formate;bis(triphenylphosphane) is sourced from PubChem (CID 159642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).