2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane

C65H86N4O16Si — CID 136913144

About 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane

2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane (PubChem CID 136913144) has the molecular formula C65H86N4O16Si and a molecular weight of 1207.50 g/mol. Its IUPAC name is 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
• PubChem CID: 136913144
• Molecular Formula: C65H86N4O16Si
• Molecular Weight: 1207.50 g/mol
• Exact Mass: 1206.58
• IUPAC Name: 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
• SMILES: COCCOCCOCCOc1cc(OCCOCCOCCOC)cc(-c2c3nc(c(C#C[Si](C)(C)C)c4ccc([nH]4)c(-c4cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C65H86N4O16Si/c1-70-17-21-74-25-29-78-33-37-82-53-42-49(43-54(47-53)83-38-34-79-30-26-75-22-18-71-2)64-60-10-8-51(66-60)46-52-9-11-61(67-52)65(63-15-13-59(69-63)57(16-41-86(5,6)7)58-12-14-62(64)68-58)50-44-55(84-39-35-80-31-27-76-23-19-72-3)48-56(45-50)85-40-36-81-32-28-77-24-20-73-4/h8-15,42-48,66,69H,17-40H2,1-7H3/b51-46-,52-46-,58-57-,59-57-,64-60-,64-62-,65-61-,65-63-
• InChIKey: WOBOLDNWZJNJMQ-WMWHXGRRSA-N
• XLogP: 9.45
• TPSA: 205.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.50
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?

The IUPAC name of 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane (CID 136913144) is 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane is COCCOCCOCCOc1cc(OCCOCCOCCOC)cc(-c2c3nc(c(C#C[Si](C)(C)C)c4ccc([nH]4)c(-c4cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?

The InChIKey is WOBOLDNWZJNJMQ-WMWHXGRRSA-N. The full InChI is InChI=1S/C65H86N4O16Si/c1-70-17-21-74-25-29-78-33-37-82-53-42-49(43-54(47-53)83-38-34-79-30-26-75-22-18-71-2)64-60-10-8-51(66-60)46-52-9-11-61(67-52)65(63-15-13-59(69-63)57(16-41-86(5,6)7)58-12-14-62(64)68-58)50-44-55(84-39-35-80-31-27-76-23-19-72-3)48-56(45-50)85-40-36-81-32-28-77-24-20-73-4/h8-15,42-48,66,69H,17-40H2,1-7H3/b51-46-,52-46-,58-57-,59-57-,64-60-,64-62-,65-61-,65-63-.

What are the key properties of 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?

2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane has a molecular weight of 1207.50 g/mol, XLogP of 9.45, 42 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 136913144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).