zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

C54H46N4O11Zn — CID 58019362

About zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (PubChem CID 58019362) has the molecular formula C54H46N4O11Zn and a molecular weight of 992.37 g/mol. Its IUPAC name is zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.

Molecular Properties

• Compound Name: zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
• PubChem CID: 58019362
• Molecular Formula: C54H46N4O11Zn
• Molecular Weight: 992.37 g/mol
• Exact Mass: 990.25
• IUPAC Name: zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
• SMILES: COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Zn+2]
• InChI: InChI=1S/C54H47N4O11.Zn/c1-61-41-22-30(23-42(62-2)51(41)67-7)48-35-16-14-33(55-35)47(28-10-12-29(13-11-28)54(59)60)34-15-17-36(56-34)49(31-24-43(63-3)52(68-8)44(25-31)64-4)38-19-21-40(58-38)50(39-20-18-37(48)57-39)32-26-45(65-5)53(69-9)46(27-32)66-6;/h10-27H,1-9H3,(H2-,55,56,57,58,59,60);/q-1;+2/p-1/b47-33-,47-34-,48-35-,48-37-,49-36-,49-38-,50-39-,50-40-
• InChIKey: MYPDJZSTQQHTBR-VXIKXBHVSA-M
• XLogP: 10.35
• TPSA: 174.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.37
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?

The IUPAC name of zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (CID 58019362) is zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.

What is the SMILES notation for zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?

The canonical SMILES for zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Zn+2].

What is the InChIKey of zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?

The InChIKey is MYPDJZSTQQHTBR-VXIKXBHVSA-M. The full InChI is InChI=1S/C54H47N4O11.Zn/c1-61-41-22-30(23-42(62-2)51(41)67-7)48-35-16-14-33(55-35)47(28-10-12-29(13-11-28)54(59)60)34-15-17-36(56-34)49(31-24-43(63-3)52(68-8)44(25-31)64-4)38-19-21-40(58-38)50(39-20-18-37(48)57-39)32-26-45(65-5)53(69-9)46(27-32)66-6;/h10-27H,1-9H3,(H2-,55,56,57,58,59,60);/q-1;+2/p-1/b47-33-,47-34-,48-35-,48-37-,49-36-,49-38-,50-39-,50-40-;.

What are the key properties of zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?

zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid has a molecular weight of 992.37 g/mol, XLogP of 10.35, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is sourced from PubChem (CID 58019362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).