zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid

C53H47N4O3PZn — CID 58763684

About zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid

zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid (PubChem CID 58763684) has the molecular formula C53H47N4O3PZn and a molecular weight of 884.35 g/mol. Its IUPAC name is zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
• PubChem CID: 58763684
• Molecular Formula: C53H47N4O3PZn
• Molecular Weight: 884.35 g/mol
• Exact Mass: 882.27
• IUPAC Name: zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(P(=O)(O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
• InChI: InChI=1S/C53H47N4O3P.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(54-41)50(37-10-12-38(13-11-37)61(58,59)60)40-15-17-42(55-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(57-44)53(45-20-18-43(51)56-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3,(H2,58,59,60);/q-2;+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+
• InChIKey: DNDIVDWHGQYBNE-ICRMOVKOSA-N
• XLogP: 12.16
• TPSA: 111.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.35
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid?

The IUPAC name of zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid (CID 58763684) is zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid.

What is the SMILES notation for zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid?

The canonical SMILES for zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(P(=O)(O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].

What is the InChIKey of zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid?

The InChIKey is DNDIVDWHGQYBNE-ICRMOVKOSA-N. The full InChI is InChI=1S/C53H47N4O3P.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(54-41)50(37-10-12-38(13-11-37)61(58,59)60)40-15-17-42(55-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(57-44)53(45-20-18-43(51)56-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3,(H2,58,59,60);/q-2;+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;.

What are the key properties of zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid?

zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid has a molecular weight of 884.35 g/mol, XLogP of 12.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid is sourced from PubChem (CID 58763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).