1,7-phenanthrolin-9-ylboronic acid

C12H9BN2O2 — CID 175292482

IUPAC1,7-phenanthrolin-9-ylboronic acid
SMILESOB(O)c1cnc2ccc3cccnc3c2c1
InChIInChI=1S/C12H9BN2O2/c16-13(17)9-6-10-11(15-7-9)4-3-8-2-1-5-14-12(8)10/h1-7,16-17H
InChIKeyZQGZXJKUSUKIPD-UHFFFAOYSA-N
MW224.03 g/mol
LogP0.46
Rot. Bonds1

About 1,7-phenanthrolin-9-ylboronic acid

1,7-phenanthrolin-9-ylboronic acid (PubChem CID 175292482) has the molecular formula C12H9BN2O2 and a molecular weight of 224.03 g/mol. Its IUPAC name is 1,7-phenanthrolin-9-ylboronic acid.

Molecular Properties

Compound Name1,7-phenanthrolin-9-ylboronic acid
PubChem CID175292482
Molecular FormulaC12H9BN2O2
Molecular Weight224.03 g/mol
Exact Mass224.08
IUPAC Name1,7-phenanthrolin-9-ylboronic acid
SMILESOB(O)c1cnc2ccc3cccnc3c2c1
InChIInChI=1S/C12H9BN2O2/c16-13(17)9-6-10-11(15-7-9)4-3-8-2-1-5-14-12(8)10/h1-7,16-17H
InChIKeyZQGZXJKUSUKIPD-UHFFFAOYSA-N
XLogP0.46
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-bromo-1,7-phenanthroline
CID 59412924
1,7-phenanthroline;dihydrochloride
CID 174688507
pyrazino[2,3-f][1,10]phenanthrolin-6-ylboronic acid
CID 162715170
methanol;1,7-phenanthroline
CID 174496893
1,7-phenanthroline;vanadium
CID 174318955
9-(4-naphthalen-2-ylphenyl)-1,7-phenanthroline
CID 59412911
pyrido[3,2-h]quinazolin-2-ylboronic acid
CID 154048315
9-phenyl-1,7-phenanthroline;rubidium(1+)
CID 59412913
nitric acid;1,7-phenanthroline
CID 175111698
europium(3+);1,7-phenanthroline;trinitrate
CID 174550774
bis(1,10-phenanthroline);ruthenium
CID 15001085
1,10-phenanthroline;samarium
CID 174616745

Frequently Asked Questions

What is the IUPAC name of 1,7-phenanthrolin-9-ylboronic acid?
The IUPAC name of 1,7-phenanthrolin-9-ylboronic acid (CID 175292482) is 1,7-phenanthrolin-9-ylboronic acid.
What is the SMILES notation for 1,7-phenanthrolin-9-ylboronic acid?
The canonical SMILES for 1,7-phenanthrolin-9-ylboronic acid is OB(O)c1cnc2ccc3cccnc3c2c1.
What is the InChIKey of 1,7-phenanthrolin-9-ylboronic acid?
The InChIKey is ZQGZXJKUSUKIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BN2O2/c16-13(17)9-6-10-11(15-7-9)4-3-8-2-1-5-14-12(8)10/h1-7,16-17H.
What are the key properties of 1,7-phenanthrolin-9-ylboronic acid?
1,7-phenanthrolin-9-ylboronic acid has a molecular weight of 224.03 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-phenanthrolin-9-ylboronic acid is sourced from PubChem (CID 175292482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).