2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione

C57H37N5O2 — CID 23245924

About 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione

2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione (PubChem CID 23245924) has the molecular formula C57H37N5O2 and a molecular weight of 823.96 g/mol. Its IUPAC name is 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione.

Molecular Properties

• Compound Name: 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione
• PubChem CID: 23245924
• Molecular Formula: C57H37N5O2
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.29
• IUPAC Name: 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione
• SMILES: Cn1cc2c(c1C1=Cc3nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C57H37N5O2/c1-62-33-41-53(57(64)39-25-15-14-24-38(39)56(41)63)55(62)40-32-48-51(36-20-10-4-11-21-36)46-29-28-44(59-46)49(34-16-6-2-7-17-34)42-26-27-43(58-42)50(35-18-8-3-9-19-35)45-30-31-47(60-45)52(54(40)61-48)37-22-12-5-13-23-37/h2-33,59-60H,1H3/b49-42-,49-44-,50-43-,50-45-,51-46-,51-48-,52-47-,54-52-
• InChIKey: BAAIFNNBJVJRIH-AFIOQXPISA-N
• XLogP: 12.86
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione?

The IUPAC name of 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione (CID 23245924) is 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione.

What is the SMILES notation for 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione?

The canonical SMILES for 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione is Cn1cc2c(c1C1=Cc3nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C1)C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione?

The InChIKey is BAAIFNNBJVJRIH-AFIOQXPISA-N. The full InChI is InChI=1S/C57H37N5O2/c1-62-33-41-53(57(64)39-25-15-14-24-38(39)56(41)63)55(62)40-32-48-51(36-20-10-4-11-21-36)46-29-28-44(59-46)49(34-16-6-2-7-17-34)42-26-27-43(58-42)50(35-18-8-3-9-19-35)45-30-31-47(60-45)52(54(40)61-48)37-22-12-5-13-23-37/h2-33,59-60H,1H3/b49-42-,49-44-,50-43-,50-45-,51-46-,51-48-,52-47-,54-52-.

What are the key properties of 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione?

2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione has a molecular weight of 823.96 g/mol, XLogP of 12.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)benzo[f]isoindole-4,9-dione is sourced from PubChem (CID 23245924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).