4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol

C59H40N4O — CID 10581510

About 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 10581510) has the molecular formula C59H40N4O and a molecular weight of 821.00 g/mol. Its IUPAC name is 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 10581510
• Molecular Formula: C59H40N4O
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.32
• IUPAC Name: 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
• SMILES: C#Cc1cc(C#Cc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc3C=C5)C=C4)cc2)cc(C#CC(C)(C)O)c1
• InChI: InChI=1S/C59H40N4O/c1-4-39-36-41(38-42(37-39)34-35-59(2,3)64)21-20-40-22-24-46(25-23-40)58-53-32-30-51(62-53)56(44-16-10-6-11-17-44)49-28-26-47(60-49)55(43-14-8-5-9-15-43)48-27-29-50(61-48)57(45-18-12-7-13-19-45)52-31-33-54(58)63-52/h1,5-19,22-33,36-38,60-61,64H,2-3H3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
• InChIKey: HYUXMOPCUROMDN-MXRZNNOWSA-N
• XLogP: 12.83
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol (CID 10581510) is 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol is C#Cc1cc(C#Cc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc3C=C5)C=C4)cc2)cc(C#CC(C)(C)O)c1.

What is the InChIKey of 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is HYUXMOPCUROMDN-MXRZNNOWSA-N. The full InChI is InChI=1S/C59H40N4O/c1-4-39-36-41(38-42(37-39)34-35-59(2,3)64)21-20-40-22-24-46(25-23-40)58-53-32-30-51(62-53)56(44-16-10-6-11-17-44)49-28-26-47(60-49)55(43-14-8-5-9-15-43)48-27-29-50(61-48)57(45-18-12-7-13-19-45)52-31-33-54(58)63-52/h1,5-19,22-33,36-38,60-61,64H,2-3H3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-.

What are the key properties of 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 821.00 g/mol, XLogP of 12.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 10581510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).