4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)

C101H116BBrCl2N10O6P2PdS3 — CID 160944154

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) (PubChem CID 160944154) has the molecular formula C101H116BBrCl2N10O6P2PdS3 and a molecular weight of 1992.29 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)
• PubChem CID: 160944154
• Molecular Formula: C101H116BBrCl2N10O6P2PdS3
• Molecular Weight: 1992.29 g/mol
• Exact Mass: 1988.54
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane)
• SMILES: C.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.CN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H33N5OS.C22H21BrN4O2S2.2C18H15P.C16H28BNO3.CH4.2ClH.Pd/c1-30-8-6-19(7-9-30)26-29-24(17-33-26)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;;;;/h2,14-17,19,21H,3-13H2,1H3,(H,27,28);2-6,11-15H,7-10H2,1H3;2*1-15H;5,14H,6-12H2,1-4H3;1H4;2*1H;/q;;;;;;;;+2/p-2
• InChIKey: SUWVUWHFJHZTSO-UHFFFAOYSA-L
• XLogP: 21.06
• TPSA: 156.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.29
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) (CID 160944154) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;bis(triphenylphosphane) is C.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.CN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is SUWVUWHFJHZTSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H33N5OS.C22H21BrN4O2S2.2C18H15P.C16H28BNO3.CH4.2ClH.Pd/c1-30-8-6-19(7-9-30)26-29-24(17-33-26)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;;;;/h2,14-17,19,21H,3-13H2,1H3,(H,27,28);2-6,11-15H,7-10H2,1H3;2*1-15H;5,14H,6-12H2,1-4H3;1H4;2*1H;/q;;;;;;;;+2/p-2.

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

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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 1992.29 g/mol, XLogP of 21.06, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;dichloropalladium;methane;4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;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 160944154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).