4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid

C48H32N4O8 — CID 24870818

About 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid

4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 24870818) has the molecular formula C48H32N4O8 and a molecular weight of 792.80 g/mol. Its IUPAC name is 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
• PubChem CID: 24870818
• Molecular Formula: C48H32N4O8
• Molecular Weight: 792.80 g/mol
• Exact Mass: 792.22
• IUPAC Name: 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)C4C=CC2N4)C=C3)cc1
• InChI: InChI=1S/C48H32N4O8/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/h1-24,33,35,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-34-,42-37-,43-38-,44-40-
• InChIKey: HTGGASOZKHPXGS-XSWNCLSXSA-N
• XLogP: 5.96
• TPSA: 201.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid?

The IUPAC name of 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid (CID 24870818) is 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid.

What is the SMILES notation for 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid?

The canonical SMILES for 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)C4C=CC2N4)C=C3)cc1.

What is the InChIKey of 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid?

The InChIKey is HTGGASOZKHPXGS-XSWNCLSXSA-N. The full InChI is InChI=1S/C48H32N4O8/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/h1-24,33,35,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-34-,42-37-,43-38-,44-40-.

What are the key properties of 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid?

4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 792.80 g/mol, XLogP of 5.96, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 24870818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).