zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate

C56H52N4O8Zn — CID 15970050

About zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate

zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate (PubChem CID 15970050) has the molecular formula C56H52N4O8Zn and a molecular weight of 974.44 g/mol. Its IUPAC name is zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate
• PubChem CID: 15970050
• Molecular Formula: C56H52N4O8Zn
• Molecular Weight: 974.44 g/mol
• Exact Mass: 972.31
• IUPAC Name: zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate
• SMILES: C#Cc1ccc(-c2c3nc(cc4[n-]c(c(C)c4CCC(=O)OC)c(-c4ccc(C#C)cc4)c4[n-]c(cc5nc2C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)C(CCC(=O)OC)=C3C)cc1.[Zn+2]
• InChI: InChI=1S/C56H52N4O8.Zn/c1-11-35-13-17-37(18-14-35)51-53-31(3)39(21-25-47(61)65-7)43(57-53)29-45-41(23-27-49(63)67-9)33(5)55(59-45)52(38-19-15-36(12-2)16-20-38)56-34(6)42(24-28-50(64)68-10)46(60-56)30-44-40(22-26-48(62)66-8)32(4)54(51)58-44;/h1-2,13-20,29-30H,21-28H2,3-10H3;/q-2;+2/b43-29-,44-30-,45-29-,46-30-,53-51-,54-51-,55-52-,56-52-
• InChIKey: TUHUULPBKLNYMW-JZVFTGOLSA-N
• XLogP: 9.46
• TPSA: 159.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.44
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate (CID 15970050) is zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate is C#Cc1ccc(-c2c3nc(cc4[n-]c(c(C)c4CCC(=O)OC)c(-c4ccc(C#C)cc4)c4[n-]c(cc5nc2C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)C(CCC(=O)OC)=C3C)cc1.[Zn+2].

What is the InChIKey of zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate?

The InChIKey is TUHUULPBKLNYMW-JZVFTGOLSA-N. The full InChI is InChI=1S/C56H52N4O8.Zn/c1-11-35-13-17-37(18-14-35)51-53-31(3)39(21-25-47(61)65-7)43(57-53)29-45-41(23-27-49(63)67-9)33(5)55(59-45)52(38-19-15-36(12-2)16-20-38)56-34(6)42(24-28-50(64)68-10)46(60-56)30-44-40(22-26-48(62)66-8)32(4)54(51)58-44;/h1-2,13-20,29-30H,21-28H2,3-10H3;/q-2;+2/b43-29-,44-30-,45-29-,46-30-,53-51-,54-51-,55-52-,56-52-;.

What are the key properties of zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate?

zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate has a molecular weight of 974.44 g/mol, XLogP of 9.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate is sourced from PubChem (CID 15970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).