palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

C42H48N4O8Pd — CID 21129145

About palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (PubChem CID 21129145) has the molecular formula C42H48N4O8Pd and a molecular weight of 843.29 g/mol. Its IUPAC name is palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• PubChem CID: 21129145
• Molecular Formula: C42H48N4O8Pd
• Molecular Weight: 843.29 g/mol
• Exact Mass: 842.25
• IUPAC Name: palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• SMILES: CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)OCC.[Pd+2]
• InChI: InChI=1S/C42H49N4O8.Pd/c1-8-52-40(49)16-12-28-24(5)32-19-35-27(11-15-39(47)48)23(4)31(43-35)20-36-29(13-17-41(50)53-9-2)25(6)33(45-36)22-38-30(14-18-42(51)54-10-3)26(7)34(46-38)21-37(28)44-32;/h19-22H,8-18H2,1-7H3,(H2-,43,44,45,46,47,48);/q-1;+2/p-1/b31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-
• InChIKey: RIPLQKHXZVXBMN-FFMYHAFKSA-M
• XLogP: 7.25
• TPSA: 170.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.29
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The IUPAC name of palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (CID 21129145) is palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

What is the SMILES notation for palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The canonical SMILES for palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)OCC.[Pd+2].

What is the InChIKey of palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The InChIKey is RIPLQKHXZVXBMN-FFMYHAFKSA-M. The full InChI is InChI=1S/C42H49N4O8.Pd/c1-8-52-40(49)16-12-28-24(5)32-19-35-27(11-15-39(47)48)23(4)31(43-35)20-36-29(13-17-41(50)53-9-2)25(6)33(45-36)22-38-30(14-18-42(51)54-10-3)26(7)34(46-38)21-37(28)44-32;/h19-22H,8-18H2,1-7H3,(H2-,43,44,45,46,47,48);/q-1;+2/p-1/b31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;.

What are the key properties of palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid has a molecular weight of 843.29 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is sourced from PubChem (CID 21129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).