2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol

C52H40N4O3 — CID 89408604

About 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol

2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol (PubChem CID 89408604) has the molecular formula C52H40N4O3 and a molecular weight of 768.92 g/mol. Its IUPAC name is 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol.

Molecular Properties

• Compound Name: 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol
• PubChem CID: 89408604
• Molecular Formula: C52H40N4O3
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.31
• IUPAC Name: 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol
• SMILES: C#CC1(O)c2nc(c(-c3cccc(OC)c3)c3ccc([nH]3)c(-c3cccc(C)c3)c3nc(c(-c4cccc(C)c4)c4ccc([nH]4)c2-c2cccc(C)c2)C=C3)C1(O)C#C
• InChI: InChI=1S/C52H40N4O3/c1-7-51(57)49-47(36-18-11-15-33(5)29-36)43-25-23-41(54-43)45(34-16-9-13-31(3)27-34)39-21-22-40(53-39)46(35-17-10-14-32(4)28-35)42-24-26-44(55-42)48(50(56-49)52(51,58)8-2)37-19-12-20-38(30-37)59-6/h1-2,9-30,54-55,57-58H,3-6H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-
• InChIKey: MOWVPQQUKDJCSF-OVWLOWEBSA-N
• XLogP: 10.43
• TPSA: 107.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol?

The IUPAC name of 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol (CID 89408604) is 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol.

What is the SMILES notation for 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol?

The canonical SMILES for 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol is C#CC1(O)c2nc(c(-c3cccc(OC)c3)c3ccc([nH]3)c(-c3cccc(C)c3)c3nc(c(-c4cccc(C)c4)c4ccc([nH]4)c2-c2cccc(C)c2)C=C3)C1(O)C#C.

What is the InChIKey of 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol?

The InChIKey is MOWVPQQUKDJCSF-OVWLOWEBSA-N. The full InChI is InChI=1S/C52H40N4O3/c1-7-51(57)49-47(36-18-11-15-33(5)29-36)43-25-23-41(54-43)45(34-16-9-13-31(3)27-34)39-21-22-40(53-39)46(35-17-10-14-32(4)28-35)42-24-26-44(55-42)48(50(56-49)52(51,58)8-2)37-19-12-20-38(30-37)59-6/h1-2,9-30,54-55,57-58H,3-6H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-.

What are the key properties of 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol?

2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol has a molecular weight of 768.92 g/mol, XLogP of 10.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol is sourced from PubChem (CID 89408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).