dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate

C82H54N8O4Zn2 — CID 146020191

About dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate

dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate (PubChem CID 146020191) has the molecular formula C82H54N8O4Zn2 and a molecular weight of 1346.17 g/mol. Its IUPAC name is dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate.

Molecular Properties

• Compound Name: dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
• PubChem CID: 146020191
• Molecular Formula: C82H54N8O4Zn2
• Molecular Weight: 1346.17 g/mol
• Exact Mass: 1342.29
• IUPAC Name: dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4-c4c5nc(c(-c6ccccc6)c6ccc([n-]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[n-]7)C=C6)C=C5)c4ccc([n-]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].[Zn+2]
• InChI: InChI=1S/C82H56N8O4.2Zn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-
• InChIKey: WVKIULBYJFBQGD-VEGFVYEWSA-L
• XLogP: 18.16
• TPSA: 160.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.17
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate?

The IUPAC name of dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate (CID 146020191) is dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate.

What is the SMILES notation for dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate?

The canonical SMILES for dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4-c4c5nc(c(-c6ccccc6)c6ccc([n-]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[n-]7)C=C6)C=C5)c4ccc([n-]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate?

The InChIKey is WVKIULBYJFBQGD-VEGFVYEWSA-L. The full InChI is InChI=1S/C82H56N8O4.2Zn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;.

What are the key properties of dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate?

dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate has a molecular weight of 1346.17 g/mol, XLogP of 18.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate is sourced from PubChem (CID 146020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).