1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione

C44H28N2O9 — CID 69052186

About 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione

1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 69052186) has the molecular formula C44H28N2O9 and a molecular weight of 728.71 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 69052186
• Molecular Formula: C44H28N2O9
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.18
• IUPAC Name: 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N7C(=O)C=CC7=O)c6)c5)c4)c3)c2)c1
• InChI: InChI=1S/C44H28N2O9/c47-41-19-20-42(48)45(41)29-7-1-9-31(23-29)51-33-11-3-13-35(25-33)53-37-15-5-17-39(27-37)55-40-18-6-16-38(28-40)54-36-14-4-12-34(26-36)52-32-10-2-8-30(24-32)46-43(49)21-22-44(46)50/h1-28H
• InChIKey: JOQPSOXWNPWQEG-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 120.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione (CID 69052186) is 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N7C(=O)C=CC7=O)c6)c5)c4)c3)c2)c1.

What is the InChIKey of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?

The InChIKey is JOQPSOXWNPWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O9/c47-41-19-20-42(48)45(41)29-7-1-9-31(23-29)51-33-11-3-13-35(25-33)53-37-15-5-17-39(27-37)55-40-18-6-16-38(28-40)54-36-14-4-12-34(26-36)52-32-10-2-8-30(24-32)46-43(49)21-22-44(46)50/h1-28H.

What are the key properties of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?

1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 728.71 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 69052186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).