[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid

C40H38B2N2O3 — CID 69421323

IUPAC[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid
SMILESOB(OB(O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H38B2N2O3/c45-41(37-21-25-39(26-22-37)43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)47-42(46)38-23-27-40(28-24-38)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28,45-46H,29-32H2
InChIKeySSDOJMACMLSIPT-UHFFFAOYSA-N
MW616.38 g/mol
LogP6.19
Rot. Bonds14

About [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid

[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid (PubChem CID 69421323) has the molecular formula C40H38B2N2O3 and a molecular weight of 616.38 g/mol. Its IUPAC name is [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid.

Molecular Properties

Compound Name[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid
PubChem CID69421323
Molecular FormulaC40H38B2N2O3
Molecular Weight616.38 g/mol
Exact Mass616.31
IUPAC Name[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid
SMILESOB(OB(O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H38B2N2O3/c45-41(37-21-25-39(26-22-37)43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)47-42(46)38-23-27-40(28-24-38)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28,45-46H,29-32H2
InChIKeySSDOJMACMLSIPT-UHFFFAOYSA-N
XLogP6.19
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.38
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid?
The IUPAC name of [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid (CID 69421323) is [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid.
What is the SMILES notation for [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid?
The canonical SMILES for [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid is OB(OB(O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid?
The InChIKey is SSDOJMACMLSIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38B2N2O3/c45-41(37-21-25-39(26-22-37)43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)47-42(46)38-23-27-40(28-24-38)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28,45-46H,29-32H2.
What are the key properties of [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid?
[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid has a molecular weight of 616.38 g/mol, XLogP of 6.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid is sourced from PubChem (CID 69421323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).