disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide

C71H65I3N8Na2O9PdS3 — CID 139211700

About disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide

disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide (PubChem CID 139211700) has the molecular formula C71H65I3N8Na2O9PdS3 and a molecular weight of 1803.66 g/mol. Its IUPAC name is disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide.

Molecular Properties

• Compound Name: disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide
• PubChem CID: 139211700
• Molecular Formula: C71H65I3N8Na2O9PdS3
• Molecular Weight: 1803.66 g/mol
• Exact Mass: 1802.00
• IUPAC Name: disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide
• SMILES: 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.O=S(=O)([O-])c1cccc(CCCCC(CCCCc2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.[I-].[I-].[I-].[Na+].[Na+].[Pd+2]
• InChI: InChI=1S/C44H36N8.C27H32O9S3.3HI.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;28-37(29,30)25-15-5-10-21(18-25)8-1-3-12-23(24-14-7-17-27(20-24)39(34,35)36)13-4-2-9-22-11-6-16-26(19-22)38(31,32)33;;;;;;/h5-28H,1-4H3;5-7,10-11,14-20,23H,1-4,8-9,12-13H2,(H,28,29,30)(H,31,32,33)(H,34,35,36);3*1H;;;/q+2;;;;;2*+1;+2/p-6
• InChIKey: PIFFOBXDASLDCJ-UHFFFAOYSA-H
• XLogP: -4.79
• TPSA: 241.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1803.66
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The IUPAC name of disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide (CID 139211700) is disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;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;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The canonical SMILES for disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide is 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.O=S(=O)([O-])c1cccc(CCCCC(CCCCc2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.[I-].[I-].[I-].[Na+].[Na+].[Pd+2].

What is the InChIKey of disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

The InChIKey is PIFFOBXDASLDCJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C44H36N8.C27H32O9S3.3HI.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;28-37(29,30)25-15-5-10-21(18-25)8-1-3-12-23(24-14-7-17-27(20-24)39(34,35)36)13-4-2-9-22-11-6-16-26(19-22)38(31,32)33;;;;;;/h5-28H,1-4H3;5-7,10-11,14-20,23H,1-4,8-9,12-13H2,(H,28,29,30)(H,31,32,33)(H,34,35,36);3*1H;;;/q+2;;;;;2*+1;+2/p-6.

What are the key properties of disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide?

disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide has a molecular weight of 1803.66 g/mol, XLogP of -4.79, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[5,9-bis(3-sulfonatophenyl)nonyl]benzenesulfonate;palladium(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;triiodide is sourced from PubChem (CID 139211700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).