5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid

C73H54N4O3 — CID 175979549

About 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid

5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid (PubChem CID 175979549) has the molecular formula C73H54N4O3 and a molecular weight of 1035.26 g/mol. Its IUPAC name is 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid
• PubChem CID: 175979549
• Molecular Formula: C73H54N4O3
• Molecular Weight: 1035.26 g/mol
• Exact Mass: 1034.42
• IUPAC Name: 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid
• SMILES: O=C(O)CCCCOc1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4c(-c5ccccc5)c(-c5ccccc5)c1n4-c1ccccc1)C=C3)C=C2c1ccccc1
• InChI: InChI=1S/C73H54N4O3/c78-64(79)42-24-25-47-80-63-41-23-22-40-56(63)70-71-57(49-26-8-1-9-27-49)48-62(76-71)66(51-30-12-3-13-31-51)60-44-43-58(74-60)65(50-28-10-2-11-29-50)59-45-46-61(75-59)67(52-32-14-4-15-33-52)72-68(53-34-16-5-17-35-53)69(54-36-18-6-19-37-54)73(70)77(72)55-38-20-7-21-39-55/h1-23,26-41,43-46,48,74H,24-25,42,47H2,(H,78,79)/b65-58-,65-59-,66-60-,66-62-,67-61-,71-70-,72-67-,73-70-
• InChIKey: IJHVPCBVVGFPDU-KTUJMZLLSA-N
• XLogP: 18.17
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.26
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid?

The IUPAC name of 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid (CID 175979549) is 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid.

What is the SMILES notation for 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid?

The canonical SMILES for 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid is O=C(O)CCCCOc1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4c(-c5ccccc5)c(-c5ccccc5)c1n4-c1ccccc1)C=C3)C=C2c1ccccc1.

What is the InChIKey of 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid?

The InChIKey is IJHVPCBVVGFPDU-KTUJMZLLSA-N. The full InChI is InChI=1S/C73H54N4O3/c78-64(79)42-24-25-47-80-63-41-23-22-40-56(63)70-71-57(49-26-8-1-9-27-49)48-62(76-71)66(51-30-12-3-13-31-51)60-44-43-58(74-60)65(50-28-10-2-11-29-50)59-45-46-61(75-59)67(52-32-14-4-15-33-52)72-68(53-34-16-5-17-35-53)69(54-36-18-6-19-37-54)73(70)77(72)55-38-20-7-21-39-55/h1-23,26-41,43-46,48,74H,24-25,42,47H2,(H,78,79)/b65-58-,65-59-,66-60-,66-62-,67-61-,71-70-,72-67-,73-70-.

What are the key properties of 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid?

5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid has a molecular weight of 1035.26 g/mol, XLogP of 18.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 175979549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).