dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid

C62H48BCl5Cs2IN12O13PdS4- — CID 160841812

About dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid

dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid (PubChem CID 160841812) has the molecular formula C62H48BCl5Cs2IN12O13PdS4- and a molecular weight of 1984.62 g/mol. Its IUPAC name is dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid.

Molecular Properties

• Compound Name: dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid
• PubChem CID: 160841812
• Molecular Formula: C62H48BCl5Cs2IN12O13PdS4-
• Molecular Weight: 1984.62 g/mol
• Exact Mass: 1980.71
• IUPAC Name: dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid
• SMILES: Clc1ncnc2[nH]ccc12.O=CO[O-].O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.OB(O)c1ccccc1.[CH3-].[Cs+].[Cs+].[H-].[Pd]
• InChI: InChI=1S/C18H12ClN3O2S.C12H7ClIN3O2S.C12H8ClN3O2S.C6H7BO2.C6H4ClN3.C6H5ClO2S.CH2O3.CH3.2Cs.Pd.H/c19-17-15-11-16(13-7-3-1-4-8-13)22(18(15)21-12-20-17)25(23,24)14-9-5-2-6-10-14;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;2-1-4-3;;;;;/h1-12H;1-7H;1-8H;1-5,8-9H;1-3H,(H,8,9,10);1-5H;1,3H;1H3;;;;/q;;;;;;;-1;2*+1;;-1/p-1
• InChIKey: WJFFOQVGWZMTHL-UHFFFAOYSA-M
• XLogP: 4.83
• TPSA: 360.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1984.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid?

The IUPAC name of dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid (CID 160841812) is dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid.

What is the SMILES notation for dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid?

The canonical SMILES for dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid is Clc1ncnc2[nH]ccc12.O=CO[O-].O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.OB(O)c1ccccc1.[CH3-].[Cs+].[Cs+].[H-].[Pd].

What is the InChIKey of dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid?

The InChIKey is WJFFOQVGWZMTHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12ClN3O2S.C12H7ClIN3O2S.C12H8ClN3O2S.C6H7BO2.C6H4ClN3.C6H5ClO2S.CH2O3.CH3.2Cs.Pd.H/c19-17-15-11-16(13-7-3-1-4-8-13)22(18(15)21-12-20-17)25(23,24)14-9-5-2-6-10-14;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;2-1-4-3;;;;;/h1-12H;1-7H;1-8H;1-5,8-9H;1-3H,(H,8,9,10);1-5H;1,3H;1H3;;;;/q;;;;;;;-1;2*+1;;-1/p-1.

What are the key properties of dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid?

dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid has a molecular weight of 1984.62 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid is sourced from PubChem (CID 160841812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).