2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

C60H54N4O12 — CID 162769066

About 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 162769066) has the molecular formula C60H54N4O12 and a molecular weight of 1023.11 g/mol. Its IUPAC name is 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 162769066
• Molecular Formula: C60H54N4O12
• Molecular Weight: 1023.11 g/mol
• Exact Mass: 1022.37
• IUPAC Name: 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCOC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCOC)cc4)c4nc(c(-c5ccc(C(=O)OCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C60H54N4O12/c1-69-29-33-73-57(65)41-13-5-37(6-14-41)53-45-21-23-47(61-45)54(38-7-15-42(16-8-38)58(66)74-34-30-70-2)49-25-27-51(63-49)56(40-11-19-44(20-12-40)60(68)76-36-32-72-4)52-28-26-50(64-52)55(48-24-22-46(53)62-48)39-9-17-43(18-10-39)59(67)75-35-31-71-3/h5-28,61,64H,29-36H2,1-4H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: MQSOJVVPHISWFA-YFLSTINXSA-N
• XLogP: 10.54
• TPSA: 199.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.11
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 162769066) is 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is COCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCOC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCOC)cc4)c4nc(c(-c5ccc(C(=O)OCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is MQSOJVVPHISWFA-YFLSTINXSA-N. The full InChI is InChI=1S/C60H54N4O12/c1-69-29-33-73-57(65)41-13-5-37(6-14-41)53-45-21-23-47(61-45)54(38-7-15-42(16-8-38)58(66)74-34-30-70-2)49-25-27-51(63-49)56(40-11-19-44(20-12-40)60(68)76-36-32-72-4)52-28-26-50(64-52)55(48-24-22-46(53)62-48)39-9-17-43(18-10-39)59(67)75-35-31-71-3/h5-28,61,64H,29-36H2,1-4H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.

What are the key properties of 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1023.11 g/mol, XLogP of 10.54, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 162769066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).