2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C56H32N2O8S — CID 54448540

About 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 54448540) has the molecular formula C56H32N2O8S and a molecular weight of 892.95 g/mol. Its IUPAC name is 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• PubChem CID: 54448540
• Molecular Formula: C56H32N2O8S
• Molecular Weight: 892.95 g/mol
• Exact Mass: 892.19
• IUPAC Name: 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• SMILES: O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C#Cc7ccccc7)cc6C5=O)c4)cc3)cc2)c1
• InChI: InChI=1S/C56H32N2O8S/c59-53-49-31-21-39(19-17-37-9-3-1-4-10-37)33-51(49)55(61)57(53)41-13-7-15-45(35-41)65-43-23-27-47(28-24-43)67(63,64)48-29-25-44(26-30-48)66-46-16-8-14-42(36-46)58-54(60)50-32-22-40(34-52(50)56(58)62)20-18-38-11-5-2-6-12-38/h1-16,21-36H
• InChIKey: WTHLGLBLJSWRLD-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.95
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 54448540) is 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C#Cc7ccccc7)cc6C5=O)c4)cc3)cc2)c1.

What is the InChIKey of 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The InChIKey is WTHLGLBLJSWRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2O8S/c59-53-49-31-21-39(19-17-37-9-3-1-4-10-37)33-51(49)55(61)57(53)41-13-7-15-45(35-41)65-43-23-27-47(28-24-43)67(63,64)48-29-25-44(26-30-48)66-46-16-8-14-42(36-46)58-54(60)50-32-22-40(34-52(50)56(58)62)20-18-38-11-5-2-6-12-38/h1-16,21-36H.

What are the key properties of 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 892.95 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 54448540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).