4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)

C104H116BCl2IN10O8P2PdS4 — CID 159770884

About 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)

4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane) (PubChem CID 159770884) has the molecular formula C104H116BCl2IN10O8P2PdS4 and a molecular weight of 2139.39 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)
• PubChem CID: 159770884
• Molecular Formula: C104H116BCl2IN10O8P2PdS4
• Molecular Weight: 2139.39 g/mol
• Exact Mass: 2136.49
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)
• SMILES: CC1(C)OB(c2csc(N3CCCC3)n2)OC1(C)C.Cl[Pd]Cl.O=S(=O)(c1ccccc1)n1cc(-c2csc(N3CCCC3)n2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H37N5O3S2.C24H28IN3O3S.2C18H15P.C13H21BN2O2S.2ClH.Pd/c37-41(38,26-7-2-1-3-8-26)36-21-28(29-22-40-31(33-29)35-13-4-5-14-35)27-19-24(20-32-30(27)36)23-9-11-25(12-10-23)34-15-6-17-39-18-16-34;25-23-17-28(32(29,30)21-5-2-1-3-6-21)24-22(23)15-19(16-26-24)18-7-9-20(10-8-18)27-11-4-13-31-14-12-27;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)18-14(17-12)10-9-19-11(15-10)16-7-5-6-8-16;;;/h1-3,7-8,19-23,25H,4-6,9-18H2;1-3,5-6,15-18,20H,4,7-14H2;2*1-15H;9H,5-8H2,1-4H3;2*1H;/q;;;;;;;+2/p-2
• InChIKey: NGCDLAZUMLTHFL-UHFFFAOYSA-L
• XLogP: 20.68
• TPSA: 179.58 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.39
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)?

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane) (CID 159770884) is 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane).

What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)?

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane) is CC1(C)OB(c2csc(N3CCCC3)n2)OC1(C)C.Cl[Pd]Cl.O=S(=O)(c1ccccc1)n1cc(-c2csc(N3CCCC3)n2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)?

The InChIKey is NGCDLAZUMLTHFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37N5O3S2.C24H28IN3O3S.2C18H15P.C13H21BN2O2S.2ClH.Pd/c37-41(38,26-7-2-1-3-8-26)36-21-28(29-22-40-31(33-29)35-13-4-5-14-35)27-19-24(20-32-30(27)36)23-9-11-25(12-10-23)34-15-6-17-39-18-16-34;25-23-17-28(32(29,30)21-5-2-1-3-6-21)24-22(23)15-19(16-26-24)18-7-9-20(10-8-18)27-11-4-13-31-14-12-27;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)18-14(17-12)10-9-19-11(15-10)16-7-5-6-8-16;;;/h1-3,7-8,19-23,25H,4-6,9-18H2;1-3,5-6,15-18,20H,4,7-14H2;2*1-15H;9H,5-8H2,1-4H3;2*1H;/q;;;;;;;+2/p-2.

What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane)?

4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane) has a molecular weight of 2139.39 g/mol, XLogP of 20.68, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;dichloropalladium;2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;bis(triphenylphosphane) is sourced from PubChem (CID 159770884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).