5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C42H34B2O10S2 — CID 102148843

About 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 102148843) has the molecular formula C42H34B2O10S2 and a molecular weight of 784.48 g/mol. Its IUPAC name is 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 102148843
• Molecular Formula: C42H34B2O10S2
• Molecular Weight: 784.48 g/mol
• Exact Mass: 784.18
• IUPAC Name: 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(-c2ccc(/C=C/c3ccc(B(O)O)cc3)cc2)ccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccc(B(O)O)cc3)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C42H34B2O10S2/c45-43(46)39-23-9-31(10-24-39)3-1-29-5-13-33(14-6-29)37-21-19-35(41(27-37)55(49,50)51)17-18-36-20-22-38(28-42(36)56(52,53)54)34-15-7-30(8-16-34)2-4-32-11-25-40(26-12-32)44(47)48/h1-28,45-48H,(H,49,50,51)(H,52,53,54)/b3-1+,4-2+,18-17+
• InChIKey: GETNNQLTTRAJOC-XWTATMHRSA-N
• XLogP: 5.38
• TPSA: 189.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.48
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 102148843) is 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(-c2ccc(/C=C/c3ccc(B(O)O)cc3)cc2)ccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccc(B(O)O)cc3)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is GETNNQLTTRAJOC-XWTATMHRSA-N. The full InChI is InChI=1S/C42H34B2O10S2/c45-43(46)39-23-9-31(10-24-39)3-1-29-5-13-33(14-6-29)37-21-19-35(41(27-37)55(49,50)51)17-18-36-20-22-38(28-42(36)56(52,53)54)34-15-7-30(8-16-34)2-4-32-11-25-40(26-12-32)44(47)48/h1-28,45-48H,(H,49,50,51)(H,52,53,54)/b3-1+,4-2+,18-17+.

What are the key properties of 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 784.48 g/mol, XLogP of 5.38, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 102148843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).