disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide

C69H61I3N8Na2O9PdS3 — CID 139211698

About disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide

disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide (PubChem CID 139211698) has the molecular formula C69H61I3N8Na2O9PdS3 and a molecular weight of 1775.61 g/mol. Its IUPAC name is disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide.

Molecular Properties

• Compound Name: disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide
• PubChem CID: 139211698
• Molecular Formula: C69H61I3N8Na2O9PdS3
• Molecular Weight: 1775.61 g/mol
• Exact Mass: 1773.97
• IUPAC Name: disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide
• SMILES: CCc1ccc(C(CCc2cccc(S(=O)(=O)[O-])c2)CCc2cccc(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[Na+].[Na+].[Pd+2]
• InChI: InChI=1S/C44H36N8.C25H28O9S3.3HI.2Na.Pd/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;1-2-20-13-14-22(17-25(20)37(32,33)34)21(11-9-18-5-3-7-23(15-18)35(26,27)28)12-10-19-6-4-8-24(16-19)36(29,30)31;;;;;;/h5-28H,1-4H3;3-8,13-17,21H,2,9-12H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34);3*1H;;;/q+2;;;;;2*+1;+2/p-6
• InChIKey: QSHWAYXQCQZELR-UHFFFAOYSA-H
• XLogP: -5.79
• TPSA: 241.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1775.61
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The IUPAC name of disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide (CID 139211698) is disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide.

What is the SMILES notation for disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The canonical SMILES for disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide is CCc1ccc(C(CCc2cccc(S(=O)(=O)[O-])c2)CCc2cccc(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[Na+].[Na+].[Pd+2].

What is the InChIKey of disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The InChIKey is QSHWAYXQCQZELR-UHFFFAOYSA-H. The full InChI is InChI=1S/C44H36N8.C25H28O9S3.3HI.2Na.Pd/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;1-2-20-13-14-22(17-25(20)37(32,33)34)21(11-9-18-5-3-7-23(15-18)35(26,27)28)12-10-19-6-4-8-24(16-19)36(29,30)31;;;;;;/h5-28H,1-4H3;3-8,13-17,21H,2,9-12H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34);3*1H;;;/q+2;;;;;2*+1;+2/p-6.

What are the key properties of disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide has a molecular weight of 1775.61 g/mol, XLogP of -5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[1,5-bis(3-sulfonatophenyl)pentan-3-yl]-2-ethylbenzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide is sourced from PubChem (CID 139211698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).