methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

C56H52N4O12PdS4 — CID 139195168

About methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (PubChem CID 139195168) has the molecular formula C56H52N4O12PdS4 and a molecular weight of 1207.74 g/mol. Its IUPAC name is methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.

Molecular Properties

• Compound Name: methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
• PubChem CID: 139195168
• Molecular Formula: C56H52N4O12PdS4
• Molecular Weight: 1207.74 g/mol
• Exact Mass: 1206.15
• IUPAC Name: methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
• SMILES: CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Pd]
• InChI: InChI=1S/C48H28N4O8.4C2H6OS.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1-2H3
• InChIKey: SKPOLPNXKPHBNA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 273.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.74
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The IUPAC name of methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (CID 139195168) is methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.

What is the SMILES notation for methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The canonical SMILES for methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Pd].

What is the InChIKey of methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The InChIKey is SKPOLPNXKPHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.4C2H6OS.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1-2H3;.

What are the key properties of methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid has a molecular weight of 1207.74 g/mol, XLogP of 6.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is sourced from PubChem (CID 139195168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).