3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

C34H30FeN4O4 — CID 6102687

About 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 6102687) has the molecular formula C34H30FeN4O4 and a molecular weight of 614.48 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• PubChem CID: 6102687
• Molecular Formula: C34H30FeN4O4
• Molecular Weight: 614.48 g/mol
• Exact Mass: 614.16
• IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• SMILES: C#Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3C=C.[Fe+2]
• InChI: InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h2,7,13-16H,1,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: LXKHZXHEAZEZEK-RGGAHWMASA-L
• XLogP: 6.10
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.48
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 6102687) is 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is C#Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3C=C.[Fe+2].

What is the InChIKey of 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The InChIKey is LXKHZXHEAZEZEK-RGGAHWMASA-L. The full InChI is InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h2,7,13-16H,1,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.

What are the key properties of 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 614.48 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 6102687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).