zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C52H48N4O4Zn — CID 10533616

About zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 10533616) has the molecular formula C52H48N4O4Zn and a molecular weight of 858.37 g/mol. Its IUPAC name is zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• PubChem CID: 10533616
• Molecular Formula: C52H48N4O4Zn
• Molecular Weight: 858.37 g/mol
• Exact Mass: 856.30
• IUPAC Name: zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• SMILES: C=Cc1ccc(/C=C/C2=C(C)c3cc4[n-]c(cc5nc(cc6[n-]c(cc2n3)c(C)c6CCC(=O)OC)C(CCC(=O)OC)=C5C)c(C)c4/C=C/c2ccc(C=C)cc2)cc1.[Zn+2]
• InChI: InChI=1S/C52H48N4O4.Zn/c1-9-35-11-15-37(16-12-35)19-21-39-31(3)43-27-44-33(5)41(23-25-51(57)59-7)49(54-44)30-50-42(24-26-52(58)60-8)34(6)46(56-50)29-48-40(32(4)45(55-48)28-47(39)53-43)22-20-38-17-13-36(10-2)14-18-38;/h9-22,27-30H,1-2,23-26H2,3-8H3;/q-2;+2/b21-19+,22-20+,43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,49-30-,50-30-
• InChIKey: OEYKJYHDBYIBPT-KKFHEGIQSA-N
• XLogP: 11.28
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.37
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 10533616) is zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is C=Cc1ccc(/C=C/C2=C(C)c3cc4[n-]c(cc5nc(cc6[n-]c(cc2n3)c(C)c6CCC(=O)OC)C(CCC(=O)OC)=C5C)c(C)c4/C=C/c2ccc(C=C)cc2)cc1.[Zn+2].

What is the InChIKey of zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The InChIKey is OEYKJYHDBYIBPT-KKFHEGIQSA-N. The full InChI is InChI=1S/C52H48N4O4.Zn/c1-9-35-11-15-37(16-12-35)19-21-39-31(3)43-27-44-33(5)41(23-25-51(57)59-7)49(54-44)30-50-42(24-26-52(58)60-8)34(6)46(56-50)29-48-40(32(4)45(55-48)28-47(39)53-43)22-20-38-17-13-36(10-2)14-18-38;/h9-22,27-30H,1-2,23-26H2,3-8H3;/q-2;+2/b21-19+,22-20+,43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,49-30-,50-30-;.

What are the key properties of zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 858.37 g/mol, XLogP of 11.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 10533616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).