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

C98H100BBrCl2N6O14P2PdS4 — CID 157151429

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

dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane) (PubChem CID 157151429) has the molecular formula C98H100BBrCl2N6O14P2PdS4 and a molecular weight of 2044.16 g/mol. Its IUPAC name is dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane).

Molecular Properties

• Compound Name: dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane)
• PubChem CID: 157151429
• Molecular Formula: C98H100BBrCl2N6O14P2PdS4
• Molecular Weight: 2044.16 g/mol
• Exact Mass: 2040.33
• IUPAC Name: dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane)
• SMILES: C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-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/C27H25N3O6S2.C19H14BrN3O4S2.2C18H15P.C14H23BO4.2CH4.2ClH.Pd/c1-2-34-26(31)25-29-23(17-37-25)22-16-30(38(32,33)20-6-4-3-5-7-20)24-21(22)14-19(15-28-24)18-8-10-27(11-9-18)35-12-13-36-27;1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13;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;;;;;/h3-8,14-17H,2,9-13H2,1H3;3-11H,2H2,1H3;2*1-15H;5H,6-10H2,1-4H3;2*1H4;2*1H;/q;;;;;;;;;+2/p-2
• InChIKey: ALHIMARLHPWDDC-UHFFFAOYSA-L
• XLogP: 21.23
• TPSA: 237.68 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.16
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane) (CID 157151429) is dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane).

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

The canonical SMILES for dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane) is C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-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 dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane)?

The InChIKey is ALHIMARLHPWDDC-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H25N3O6S2.C19H14BrN3O4S2.2C18H15P.C14H23BO4.2CH4.2ClH.Pd/c1-2-34-26(31)25-29-23(17-37-25)22-16-30(38(32,33)20-6-4-3-5-7-20)24-21(22)14-19(15-28-24)18-8-10-27(11-9-18)35-12-13-36-27;1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13;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;;;;;/h3-8,14-17H,2,9-13H2,1H3;3-11H,2H2,1H3;2*1-15H;5H,6-10H2,1-4H3;2*1H4;2*1H;/q;;;;;;;;;+2/p-2.

What are the key properties of dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane)?

dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane) has a molecular weight of 2044.16 g/mol, XLogP of 21.23, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dichloropalladium;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(triphenylphosphane) is sourced from PubChem (CID 157151429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).