methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc

C57H41N5O8Zn — CID 139059752

About methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc

methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc (PubChem CID 139059752) has the molecular formula C57H41N5O8Zn and a molecular weight of 989.37 g/mol. Its IUPAC name is methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc.

Molecular Properties

• Compound Name: methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc
• PubChem CID: 139059752
• Molecular Formula: C57H41N5O8Zn
• Molecular Weight: 989.37 g/mol
• Exact Mass: 987.22
• IUPAC Name: methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc
• SMILES: COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Zn].c1ccncc1
• InChI: InChI=1S/C52H36N4O8.C5H5N.Zn/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;1-2-4-6-5-3-1;/h5-28H,1-4H3;1-5H
• InChIKey: ZLPHNIYGBTXBIH-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 174.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.37
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc?

The IUPAC name of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc (CID 139059752) is methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc.

What is the SMILES notation for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc?

The canonical SMILES for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc is COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Zn].c1ccncc1.

What is the InChIKey of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc?

The InChIKey is ZLPHNIYGBTXBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O8.C5H5N.Zn/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;1-2-4-6-5-3-1;/h5-28H,1-4H3;1-5H;.

What are the key properties of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc?

methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc has a molecular weight of 989.37 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;pyridine;zinc is sourced from PubChem (CID 139059752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).