1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione

C56H49N5O3 — CID 136707596

About 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione

1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione (PubChem CID 136707596) has the molecular formula C56H49N5O3 and a molecular weight of 840.04 g/mol. Its IUPAC name is 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione
• PubChem CID: 136707596
• Molecular Formula: C56H49N5O3
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.38
• IUPAC Name: 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C56H49N5O3/c62-51-34-35-52(63)61(51)36-14-3-1-2-4-15-37-64-42-24-22-41(23-25-42)56-49-32-30-47(59-49)54(39-18-10-6-11-19-39)45-28-26-43(57-45)53(38-16-8-5-9-17-38)44-27-29-46(58-44)55(40-20-12-7-13-21-40)48-31-33-50(56)60-48/h5-13,16-33,57,60H,1-4,14-15,34-37H2/b53-43-,53-44-,54-45-,54-47-,55-46-,55-48-,56-49-,56-50-
• InChIKey: YEQQTMZYEZLEOD-BHXPTZGLSA-N
• XLogP: 13.19
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione (CID 136707596) is 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione?

The InChIKey is YEQQTMZYEZLEOD-BHXPTZGLSA-N. The full InChI is InChI=1S/C56H49N5O3/c62-51-34-35-52(63)61(51)36-14-3-1-2-4-15-37-64-42-24-22-41(23-25-42)56-49-32-30-47(59-49)54(39-18-10-6-11-19-39)45-28-26-43(57-45)53(38-16-8-5-9-17-38)44-27-29-46(58-44)55(40-20-12-7-13-21-40)48-31-33-50(56)60-48/h5-13,16-33,57,60H,1-4,14-15,34-37H2/b53-43-,53-44-,54-45-,54-47-,55-46-,55-48-,56-49-,56-50-.

What are the key properties of 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione?

1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione has a molecular weight of 840.04 g/mol, XLogP of 13.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 136707596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).