methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C40H26N4O4 — CID 177459677

About methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 177459677) has the molecular formula C40H26N4O4 and a molecular weight of 626.67 g/mol. Its IUPAC name is methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 177459677
• Molecular Formula: C40H26N4O4
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.20
• IUPAC Name: methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: C#Cc1c2nc(c(-c3ccc(C(=O)OC)cc3)c3ccc([nH]3)c(C#C)c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C40H26N4O4/c1-5-27-29-15-19-33(41-29)37(23-7-11-25(12-8-23)39(45)47-3)35-21-17-31(43-35)28(6-2)32-18-22-36(44-32)38(34-20-16-30(27)42-34)24-9-13-26(14-10-24)40(46)48-4/h1-2,7-22,41,44H,3-4H3/b29-27-,30-27-,31-28-,32-28-,37-33-,37-35-,38-34-,38-36-
• InChIKey: NDYKIUXIOIFZOW-MLLBBEKDSA-N
• XLogP: 7.53
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 177459677) is methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

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

The canonical SMILES for methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is C#Cc1c2nc(c(-c3ccc(C(=O)OC)cc3)c3ccc([nH]3)c(C#C)c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc1[nH]4)C=C3)C=C2.

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

The InChIKey is NDYKIUXIOIFZOW-MLLBBEKDSA-N. The full InChI is InChI=1S/C40H26N4O4/c1-5-27-29-15-19-33(41-29)37(23-7-11-25(12-8-23)39(45)47-3)35-21-17-31(43-35)28(6-2)32-18-22-36(44-32)38(34-20-16-30(27)42-34)24-9-13-26(14-10-24)40(46)48-4/h1-2,7-22,41,44H,3-4H3/b29-27-,30-27-,31-28-,32-28-,37-33-,37-35-,38-34-,38-36-.

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

methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 626.67 g/mol, XLogP of 7.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 177459677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).