zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate

C66H84N6O6S2Zn — CID 58820747

About zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate

zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate (PubChem CID 58820747) has the molecular formula C66H84N6O6S2Zn and a molecular weight of 1186.96 g/mol. Its IUPAC name is zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate.

Molecular Properties

• Compound Name: zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate
• PubChem CID: 58820747
• Molecular Formula: C66H84N6O6S2Zn
• Molecular Weight: 1186.96 g/mol
• Exact Mass: 1184.52
• IUPAC Name: zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate
• SMILES: C=CCOCCCc1c2nc(c(-c3nccn3C)c3ccc([n-]3)c(CCCOCC=C)c3nc(c(-c4cc(OCCCCCCCCCCSC(C)=O)cc(OCCCCCCCCCCSC(C)=O)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
• InChI: InChI=1S/C66H84N6O6S2.Zn/c1-6-38-75-40-24-26-54-56-28-32-60(68-56)64(61-33-29-57(69-61)55(27-25-41-76-39-7-2)59-31-35-63(71-59)65(62-34-30-58(54)70-62)66-67-36-37-72(66)5)51-46-52(77-42-20-16-12-8-10-14-18-22-44-79-49(3)73)48-53(47-51)78-43-21-17-13-9-11-15-19-23-45-80-50(4)74;/h6-7,28-37,46-48H,1-2,8-27,38-45H2,3-5H3;/q-2;+2/b56-54-,57-55-,58-54-,59-55-,64-60-,64-61-,65-62+,65-63+
• InChIKey: QSRZZIRVZIWTSF-GSTSRATCSA-N
• XLogP: 15.81
• TPSA: 142.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.96
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate?

The IUPAC name of zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate (CID 58820747) is zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate.

What is the SMILES notation for zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate?

The canonical SMILES for zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate is C=CCOCCCc1c2nc(c(-c3nccn3C)c3ccc([n-]3)c(CCCOCC=C)c3nc(c(-c4cc(OCCCCCCCCCCSC(C)=O)cc(OCCCCCCCCCCSC(C)=O)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].

What is the InChIKey of zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate?

The InChIKey is QSRZZIRVZIWTSF-GSTSRATCSA-N. The full InChI is InChI=1S/C66H84N6O6S2.Zn/c1-6-38-75-40-24-26-54-56-28-32-60(68-56)64(61-33-29-57(69-61)55(27-25-41-76-39-7-2)59-31-35-63(71-59)65(62-34-30-58(54)70-62)66-67-36-37-72(66)5)51-46-52(77-42-20-16-12-8-10-14-18-22-44-79-49(3)73)48-53(47-51)78-43-21-17-13-9-11-15-19-23-45-80-50(4)74;/h6-7,28-37,46-48H,1-2,8-27,38-45H2,3-5H3;/q-2;+2/b56-54-,57-55-,58-54-,59-55-,64-60-,64-61-,65-62+,65-63+;.

What are the key properties of zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate?

zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate has a molecular weight of 1186.96 g/mol, XLogP of 15.81, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate is sourced from PubChem (CID 58820747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).