methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate

C58H66N4O4Si2 — CID 137248087

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 137248087) has the molecular formula C58H66N4O4Si2 and a molecular weight of 939.36 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 137248087
• Molecular Formula: C58H66N4O4Si2
• Molecular Weight: 939.36 g/mol
• Exact Mass: 938.46
• IUPAC Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C58H66N4O4Si2/c1-35(2)67(36(3)4,37(5)6)33-31-45-47-23-27-51(59-47)55(41-15-19-43(20-16-41)57(63)65-13)53-29-25-49(61-53)46(32-34-68(38(7)8,39(9)10)40(11)12)50-26-30-54(62-50)56(52-28-24-48(45)60-52)42-17-21-44(22-18-42)58(64)66-14/h15-30,35-40,59,62H,1-14H3/b47-45-,48-45-,49-46-,50-46-,55-51-,55-53-,56-52-,56-54-
• InChIKey: BCIGJDSKKFZYDV-GZHICBAESA-N
• XLogP: 14.70
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.36
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 137248087) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is BCIGJDSKKFZYDV-GZHICBAESA-N. The full InChI is InChI=1S/C58H66N4O4Si2/c1-35(2)67(36(3)4,37(5)6)33-31-45-47-23-27-51(59-47)55(41-15-19-43(20-16-41)57(63)65-13)53-29-25-49(61-53)46(32-34-68(38(7)8,39(9)10)40(11)12)50-26-30-54(62-50)56(52-28-24-48(45)60-52)42-17-21-44(22-18-42)58(64)66-14/h15-30,35-40,59,62H,1-14H3/b47-45-,48-45-,49-46-,50-46-,55-51-,55-53-,56-52-,56-54-.

What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate?

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 939.36 g/mol, XLogP of 14.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 137248087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).