4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)

C100H102BBrCl2N8O10P2PdS4 — CID 159407715

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane) (PubChem CID 159407715) has the molecular formula C100H102BBrCl2N8O10P2PdS4 and a molecular weight of 2034.22 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)
• PubChem CID: 159407715
• Molecular Formula: C100H102BBrCl2N8O10P2PdS4
• Molecular Weight: 2034.22 g/mol
• Exact Mass: 2030.38
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)
• SMILES: CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H30N4O4S2.C21H19BrN4O2S2.2C18H15P.C14H23BO4.2ClH.Pd/c1-32-13-5-8-26(32)28-31-25(19-38-28)24-18-33(39(34,35)22-6-3-2-4-7-22)27-23(24)16-21(17-30-27)20-9-11-29(12-10-20)36-14-15-37-29;1-25-9-5-8-19(25)21-24-18(13-29-21)17-12-26(20-16(17)10-14(22)11-23-20)30(27,28)15-6-3-2-4-7-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;;/h2-4,6-7,9,16-19,26H,5,8,10-15H2,1H3;2-4,6-7,10-13,19H,5,8-9H2,1H3;2*1-15H;5H,6-10H2,1-4H3;2*1H;/q;;;;;;;+2/p-2
• InChIKey: LOEFLDCVDIIEOQ-UHFFFAOYSA-L
• XLogP: 21.14
• TPSA: 191.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.22
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane) (CID 159407715) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane).

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane) is CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.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-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)?

The InChIKey is LOEFLDCVDIIEOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H30N4O4S2.C21H19BrN4O2S2.2C18H15P.C14H23BO4.2ClH.Pd/c1-32-13-5-8-26(32)28-31-25(19-38-28)24-18-33(39(34,35)22-6-3-2-4-7-22)27-23(24)16-21(17-30-27)20-9-11-29(12-10-20)36-14-15-37-29;1-25-9-5-8-19(25)21-24-18(13-29-21)17-12-26(20-16(17)10-14(22)11-23-20)30(27,28)15-6-3-2-4-7-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;;/h2-4,6-7,9,16-19,26H,5,8,10-15H2,1H3;2-4,6-7,10-13,19H,5,8-9H2,1H3;2*1-15H;5H,6-10H2,1-4H3;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-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)?

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane) has a molecular weight of 2034.22 g/mol, XLogP of 21.14, 16 rotatable bonds, 0 hydrogen bond donors, and 20 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-methylpyrrolidin-2-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane) is sourced from PubChem (CID 159407715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).