cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)

C86H78BBrCl2N6O10P2PdS4 — CID 157421221

About cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)

cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane) (PubChem CID 157421221) has the molecular formula C86H78BBrCl2N6O10P2PdS4 and a molecular weight of 1813.86 g/mol. Its IUPAC name is cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane).

Molecular Properties

• Compound Name: cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)
• PubChem CID: 157421221
• Molecular Formula: C86H78BBrCl2N6O10P2PdS4
• Molecular Weight: 1813.86 g/mol
• Exact Mass: 1810.18
• IUPAC Name: cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)
• SMILES: CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1.Cl[Pd]Cl.OB(O)C1=CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H23N3O4S2.C19H14BrN3O4S2.2C18H15P.C6H11BO2.2ClH.Pd/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17;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;8-7(9)6-4-2-1-3-5-6;;;/h4,7-9,11-16H,2-3,5-6,10H2,1H3;3-11H,2H2,1H3;2*1-15H;4,8-9H,1-3,5H2;2*1H;/q;;;;;;;+2/p-2
• InChIKey: BPKUYXDPXYWWJK-UHFFFAOYSA-L
• XLogP: 18.63
• TPSA: 222.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.86
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	2
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 cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)?

The IUPAC name of cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane) (CID 157421221) is cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane).

What is the SMILES notation for cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)?

The canonical SMILES for cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane) is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1.Cl[Pd]Cl.OB(O)C1=CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)?

The InChIKey is BPKUYXDPXYWWJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H23N3O4S2.C19H14BrN3O4S2.2C18H15P.C6H11BO2.2ClH.Pd/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17;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;8-7(9)6-4-2-1-3-5-6;;;/h4,7-9,11-16H,2-3,5-6,10H2,1H3;3-11H,2H2,1H3;2*1-15H;4,8-9H,1-3,5H2;2*1H;/q;;;;;;;+2/p-2.

What are the key properties of cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)?

cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane) has a molecular weight of 1813.86 g/mol, XLogP of 18.63, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexen-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane) is sourced from PubChem (CID 157421221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).