zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate

C107H88N8OSZn — CID 22834982

About zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate

zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate (PubChem CID 22834982) has the molecular formula C107H88N8OSZn and a molecular weight of 1599.39 g/mol. Its IUPAC name is zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate.

Molecular Properties

• Compound Name: zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
• PubChem CID: 22834982
• Molecular Formula: C107H88N8OSZn
• Molecular Weight: 1599.39 g/mol
• Exact Mass: 1596.61
• IUPAC Name: zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
• SMILES: CC(=O)Sc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([n-]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[n-]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C107H88N8OS.Zn/c1-57-47-62(6)95(63(7)48-57)103-85-37-31-79(108-85)100(80-32-38-86(109-80)104(96-64(8)49-58(2)50-65(96)9)88-42-36-84(113-88)102(83-35-41-87(103)112-83)77-27-29-78(30-28-77)117-72(16)116)75-23-19-73(20-24-75)17-18-74-21-25-76(26-22-74)101-81-33-39-89(110-81)105(97-66(10)51-59(3)52-67(97)11)91-43-45-93(114-91)107(99-70(14)55-61(5)56-71(99)15)94-46-44-92(115-94)106(90-40-34-82(101)111-90)98-68(12)53-60(4)54-69(98)13;/h19-56H,1-16H3,(H2-2,108,109,110,111,112,113,114,115);/q-2;+2/b100-79-,100-80-,101-81-,101-82-,102-83-,102-84-,103-85+,103-87+,104-86+,104-88+,105-89+,105-91+,106-90+,106-92+,107-93+,107-94+
• InChIKey: KQMPRSVNPYHDHB-YOZWXAIYSA-N
• XLogP: 26.88
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1599.39
LogP ≤ 5	26.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?

The IUPAC name of zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate (CID 22834982) is zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate.

What is the SMILES notation for zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?

The canonical SMILES for zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([n-]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[n-]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?

The InChIKey is KQMPRSVNPYHDHB-YOZWXAIYSA-N. The full InChI is InChI=1S/C107H88N8OS.Zn/c1-57-47-62(6)95(63(7)48-57)103-85-37-31-79(108-85)100(80-32-38-86(109-80)104(96-64(8)49-58(2)50-65(96)9)88-42-36-84(113-88)102(83-35-41-87(103)112-83)77-27-29-78(30-28-77)117-72(16)116)75-23-19-73(20-24-75)17-18-74-21-25-76(26-22-74)101-81-33-39-89(110-81)105(97-66(10)51-59(3)52-67(97)11)91-43-45-93(114-91)107(99-70(14)55-61(5)56-71(99)15)94-46-44-92(115-94)106(90-40-34-82(101)111-90)98-68(12)53-60(4)54-69(98)13;/h19-56H,1-16H3,(H2-2,108,109,110,111,112,113,114,115);/q-2;+2/b100-79-,100-80-,101-81-,101-82-,102-83-,102-84-,103-85+,103-87+,104-86+,104-88+,105-89+,105-91+,106-90+,106-92+,107-93+,107-94+;.

What are the key properties of zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?

zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate has a molecular weight of 1599.39 g/mol, XLogP of 26.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate is sourced from PubChem (CID 22834982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).