[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid

C20H18B2N2O4 — CID 90438136

IUPAC[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid
SMILESOB(O)c1ccc(/C=N/c2ccc(/N=C/c3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C20H18B2N2O4/c25-21(26)17-5-1-15(2-6-17)13-23-19-9-11-20(12-10-19)24-14-16-3-7-18(8-4-16)22(27)28/h1-14,25-28H/b23-13+,24-14+
InChIKeySSGBXAHXKRTUFR-RNIAWFEPSA-N
MW372.00 g/mol
LogP0.55
Rot. Bonds6

About [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid

[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid (PubChem CID 90438136) has the molecular formula C20H18B2N2O4 and a molecular weight of 372.00 g/mol. Its IUPAC name is [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid
PubChem CID90438136
Molecular FormulaC20H18B2N2O4
Molecular Weight372.00 g/mol
Exact Mass372.15
IUPAC Name[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid
SMILESOB(O)c1ccc(/C=N/c2ccc(/N=C/c3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C20H18B2N2O4/c25-21(26)17-5-1-15(2-6-17)13-23-19-9-11-20(12-10-19)24-14-16-3-7-18(8-4-16)22(27)28/h1-14,25-28H/b23-13+,24-14+
InChIKeySSGBXAHXKRTUFR-RNIAWFEPSA-N
XLogP0.55
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid (CID 90438136) is [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid is OB(O)c1ccc(/C=N/c2ccc(/N=C/c3ccc(B(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid?
The InChIKey is SSGBXAHXKRTUFR-RNIAWFEPSA-N. The full InChI is InChI=1S/C20H18B2N2O4/c25-21(26)17-5-1-15(2-6-17)13-23-19-9-11-20(12-10-19)24-14-16-3-7-18(8-4-16)22(27)28/h1-14,25-28H/b23-13+,24-14+.
What are the key properties of [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid?
[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid has a molecular weight of 372.00 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid is sourced from PubChem (CID 90438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).