zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate

C44H48N4O6Zn — CID 15969716

About zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate

zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate (PubChem CID 15969716) has the molecular formula C44H48N4O6Zn and a molecular weight of 794.28 g/mol. Its IUPAC name is zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate
• PubChem CID: 15969716
• Molecular Formula: C44H48N4O6Zn
• Molecular Weight: 794.28 g/mol
• Exact Mass: 792.29
• IUPAC Name: zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate
• SMILES: CCc1c(C)c2[n-]c1cc1nc(cc3nc(cc4[n-]c(c(C)c4CC)c2-c2cc(OC)ccc2OC)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.[Zn+2]
• InChI: InChI=1S/C44H48N4O6.Zn/c1-11-28-25(5)43-42(32-19-27(51-7)13-16-39(32)52-8)44-26(6)29(12-2)36(48-44)21-34-24(4)31(15-18-41(50)54-10)38(46-34)22-37-30(14-17-40(49)53-9)23(3)33(45-37)20-35(28)47-43;/h13,16,19-22H,11-12,14-15,17-18H2,1-10H3;/q-2;+2/b33-20-,34-21-,35-20-,36-21-,37-22-,38-22-,43-42-,44-42-
• InChIKey: XYNBREZIJPHOEI-CYWBOJNASA-N
• XLogP: 8.76
• TPSA: 125.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.28
LogP ≤ 5	8.76
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 zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate (CID 15969716) is zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate is CCc1c(C)c2[n-]c1cc1nc(cc3nc(cc4[n-]c(c(C)c4CC)c2-c2cc(OC)ccc2OC)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.[Zn+2].

What is the InChIKey of zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate?

The InChIKey is XYNBREZIJPHOEI-CYWBOJNASA-N. The full InChI is InChI=1S/C44H48N4O6.Zn/c1-11-28-25(5)43-42(32-19-27(51-7)13-16-39(32)52-8)44-26(6)29(12-2)36(48-44)21-34-24(4)31(15-18-41(50)54-10)38(46-34)22-37-30(14-17-40(49)53-9)23(3)33(45-37)20-35(28)47-43;/h13,16,19-22H,11-12,14-15,17-18H2,1-10H3;/q-2;+2/b33-20-,34-21-,35-20-,36-21-,37-22-,38-22-,43-42-,44-42-;.

What are the key properties of zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate?

zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate has a molecular weight of 794.28 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate is sourced from PubChem (CID 15969716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).