1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione

C37H20N2O5 — CID 22160748

About 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione

1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione (PubChem CID 22160748) has the molecular formula C37H20N2O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione
• PubChem CID: 22160748
• Molecular Formula: C37H20N2O5
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione
• SMILES: O=C(c1ccc2c(c1)C=C2c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc2c(c1)C=C2c1ccc(N2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C37H20N2O5/c40-33-13-14-34(41)38(33)27-7-1-21(2-8-27)31-19-25-17-23(5-11-29(25)31)37(44)24-6-12-30-26(18-24)20-32(30)22-3-9-28(10-4-22)39-35(42)15-16-36(39)43/h1-20H
• InChIKey: UCDPYXZCRYPHJX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione (CID 22160748) is 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione is O=C(c1ccc2c(c1)C=C2c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc2c(c1)C=C2c1ccc(N2C(=O)C=CC2=O)cc1.

What is the InChIKey of 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione?

The InChIKey is UCDPYXZCRYPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2O5/c40-33-13-14-34(41)38(33)27-7-1-21(2-8-27)31-19-25-17-23(5-11-29(25)31)37(44)24-6-12-30-26(18-24)20-32(30)22-3-9-28(10-4-22)39-35(42)15-16-36(39)43/h1-20H.

What are the key properties of 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione?

1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione has a molecular weight of 572.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[7-[4-(2,5-dioxopyrrol-1-yl)phenyl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbonyl]-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 22160748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).