1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)

C99H112BBrCl2N10O8P2PdS2 — CID 158140105

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) (PubChem CID 158140105) has the molecular formula C99H112BBrCl2N10O8P2PdS2 and a molecular weight of 1964.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)
• PubChem CID: 158140105
• Molecular Formula: C99H112BBrCl2N10O8P2PdS2
• Molecular Weight: 1964.17 g/mol
• Exact Mass: 1960.53
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)
• SMILES: C.C.C.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(N5CCOCC5)CC4)cc23)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H29N5O3S.2C18H15P.C17H13BrN4O2S.C16H28BNO3.3CH4.2ClH.Pd/c1-30-18-22(17-29-30)26-19-32(36(33,34)24-5-3-2-4-6-24)27-25(26)15-21(16-28-27)20-7-9-23(10-8-20)31-11-13-35-14-12-31;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;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;;;;;;/h2-7,15-19,23H,8-14H2,1H3;2*1-15H;2-11H,1H3;5,14H,6-12H2,1-4H3;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2
• InChIKey: FTVDLMKSDFUARF-UHFFFAOYSA-L
• XLogP: 19.98
• TPSA: 182.96 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.17
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) (CID 158140105) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane).

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) is C.C.C.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(N5CCOCC5)CC4)cc23)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)?

The InChIKey is FTVDLMKSDFUARF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29N5O3S.2C18H15P.C17H13BrN4O2S.C16H28BNO3.3CH4.2ClH.Pd/c1-30-18-22(17-29-30)26-19-32(36(33,34)24-5-3-2-4-6-24)27-25(26)15-21(16-28-27)20-7-9-23(10-8-20)31-11-13-35-14-12-31;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;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;;;;;;/h2-7,15-19,23H,8-14H2,1H3;2*1-15H;2-11H,1H3;5,14H,6-12H2,1-4H3;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)?

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) has a molecular weight of 1964.17 g/mol, XLogP of 19.98, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;dichloropalladium;methane;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) is sourced from PubChem (CID 158140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).