bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate

C46H25NO6 — CID 59572185

About bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate

bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate (PubChem CID 59572185) has the molecular formula C46H25NO6 and a molecular weight of 687.71 g/mol. Its IUPAC name is bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
• PubChem CID: 59572185
• Molecular Formula: C46H25NO6
• Molecular Weight: 687.71 g/mol
• Exact Mass: 687.17
• IUPAC Name: bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
• SMILES: C#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)c1)C2=O
• InChI: InChI=1S/C46H25NO6/c1-2-31-23-24-41-42(27-31)44(49)47(43(41)48)38-29-36(45(50)52-39-17-9-15-34(25-39)21-19-32-11-5-3-6-12-32)28-37(30-38)46(51)53-40-18-10-16-35(26-40)22-20-33-13-7-4-8-14-33/h1,3-18,23-30H
• InChIKey: CSMYXQIPJPDVII-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?

The IUPAC name of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate (CID 59572185) is bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate.

What is the SMILES notation for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?

The canonical SMILES for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate is C#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)c1)C2=O.

What is the InChIKey of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?

The InChIKey is CSMYXQIPJPDVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25NO6/c1-2-31-23-24-41-42(27-31)44(49)47(43(41)48)38-29-36(45(50)52-39-17-9-15-34(25-39)21-19-32-11-5-3-6-12-32)28-37(30-38)46(51)53-40-18-10-16-35(26-40)22-20-33-13-7-4-8-14-33/h1,3-18,23-30H.

What are the key properties of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?

bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate has a molecular weight of 687.71 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 59572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).