1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione

C52H32N6O4 — CID 136703643

About 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione

1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione (PubChem CID 136703643) has the molecular formula C52H32N6O4 and a molecular weight of 804.87 g/mol. Its IUPAC name is 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
• PubChem CID: 136703643
• Molecular Formula: C52H32N6O4
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.25
• IUPAC Name: 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccc(N6C(=O)C=CC6=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C52H32N6O4/c59-45-27-28-46(60)57(45)35-15-11-33(12-16-35)51-41-23-21-39(54-41)49(31-7-3-1-4-8-31)37-19-20-38(53-37)50(32-9-5-2-6-10-32)40-22-24-42(55-40)52(44-26-25-43(51)56-44)34-13-17-36(18-14-34)58-47(61)29-30-48(58)62/h1-30,53,56H/b49-37-,49-39-,50-38-,50-40-,51-41-,51-43-,52-42-,52-44-
• InChIKey: YUWUTQCCCSYLEG-RDPSGJMCSA-N
• XLogP: 10.18
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione (CID 136703643) is 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccc(N6C(=O)C=CC6=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione?

The InChIKey is YUWUTQCCCSYLEG-RDPSGJMCSA-N. The full InChI is InChI=1S/C52H32N6O4/c59-45-27-28-46(60)57(45)35-15-11-33(12-16-35)51-41-23-21-39(54-41)49(31-7-3-1-4-8-31)37-19-20-38(53-37)50(32-9-5-2-6-10-32)40-22-24-42(55-40)52(44-26-25-43(51)56-44)34-13-17-36(18-14-34)58-47(61)29-30-48(58)62/h1-30,53,56H/b49-37-,49-39-,50-38-,50-40-,51-41-,51-43-,52-42-,52-44-.

What are the key properties of 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione?

1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione has a molecular weight of 804.87 g/mol, XLogP of 10.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 136703643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).