[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid

C47H42B3N3O10 — CID 90327135

About [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid

[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid (PubChem CID 90327135) has the molecular formula C47H42B3N3O10 and a molecular weight of 841.30 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid.

Molecular Properties

• Compound Name: [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid
• PubChem CID: 90327135
• Molecular Formula: C47H42B3N3O10
• Molecular Weight: 841.30 g/mol
• Exact Mass: 841.31
• IUPAC Name: [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid
• SMILES: CCCC(C)(OB(O)c1ccc(Oc2ccc(C#N)cc2)cc1CO)B(OB(O)c1ccc(Oc2ccc(C#N)cc2)cc1CO)c1ccc(Oc2ccc(C#N)cc2)cc1CO
• InChI: InChI=1S/C47H42B3N3O10/c1-3-22-47(2,62-49(57)45-20-17-42(24-36(45)30-55)60-39-12-6-33(27-52)7-13-39)48(44-19-16-41(23-35(44)29-54)59-38-10-4-32(26-51)5-11-38)63-50(58)46-21-18-43(25-37(46)31-56)61-40-14-8-34(28-53)9-15-40/h4-21,23-25,54-58H,3,22,29-31H2,1-2H3
• InChIKey: RAZOXODTKBMFQG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 218.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.30
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid?

The IUPAC name of [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid (CID 90327135) is [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid.

What is the SMILES notation for [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid?

The canonical SMILES for [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid is CCCC(C)(OB(O)c1ccc(Oc2ccc(C#N)cc2)cc1CO)B(OB(O)c1ccc(Oc2ccc(C#N)cc2)cc1CO)c1ccc(Oc2ccc(C#N)cc2)cc1CO.

What is the InChIKey of [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid?

The InChIKey is RAZOXODTKBMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42B3N3O10/c1-3-22-47(2,62-49(57)45-20-17-42(24-36(45)30-55)60-39-12-6-33(27-52)7-13-39)48(44-19-16-41(23-35(44)29-54)59-38-10-4-32(26-51)5-11-38)63-50(58)46-21-18-43(25-37(46)31-56)61-40-14-8-34(28-53)9-15-40/h4-21,23-25,54-58H,3,22,29-31H2,1-2H3.

What are the key properties of [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid?

[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid has a molecular weight of 841.30 g/mol, XLogP of 5.26, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid is sourced from PubChem (CID 90327135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).