tris(3-phenylpyrazol-1-yl) borate

C27H21BN6O3 — CID 23106032

IUPACtris(3-phenylpyrazol-1-yl) borate
SMILESc1ccc(-c2ccn(OB(On3ccc(-c4ccccc4)n3)On3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21BN6O3/c1-4-10-22(11-5-1)25-16-19-32(29-25)35-28(36-33-20-17-26(30-33)23-12-6-2-7-13-23)37-34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21H
InChIKeyFEQLNWQFIWTZRJ-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.95
Rot. Bonds9

About tris(3-phenylpyrazol-1-yl) borate

tris(3-phenylpyrazol-1-yl) borate (PubChem CID 23106032) has the molecular formula C27H21BN6O3 and a molecular weight of 488.32 g/mol. Its IUPAC name is tris(3-phenylpyrazol-1-yl) borate.

Molecular Properties

Compound Nametris(3-phenylpyrazol-1-yl) borate
PubChem CID23106032
Molecular FormulaC27H21BN6O3
Molecular Weight488.32 g/mol
Exact Mass488.18
IUPAC Nametris(3-phenylpyrazol-1-yl) borate
SMILESc1ccc(-c2ccn(OB(On3ccc(-c4ccccc4)n3)On3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21BN6O3/c1-4-10-22(11-5-1)25-16-19-32(29-25)35-28(36-33-20-17-26(30-33)23-12-6-2-7-13-23)37-34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21H
InChIKeyFEQLNWQFIWTZRJ-UHFFFAOYSA-N
XLogP3.95
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tris(3-phenylpyrazol-1-yl) borate?
The IUPAC name of tris(3-phenylpyrazol-1-yl) borate (CID 23106032) is tris(3-phenylpyrazol-1-yl) borate.
What is the SMILES notation for tris(3-phenylpyrazol-1-yl) borate?
The canonical SMILES for tris(3-phenylpyrazol-1-yl) borate is c1ccc(-c2ccn(OB(On3ccc(-c4ccccc4)n3)On3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tris(3-phenylpyrazol-1-yl) borate?
The InChIKey is FEQLNWQFIWTZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BN6O3/c1-4-10-22(11-5-1)25-16-19-32(29-25)35-28(36-33-20-17-26(30-33)23-12-6-2-7-13-23)37-34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21H.
What are the key properties of tris(3-phenylpyrazol-1-yl) borate?
tris(3-phenylpyrazol-1-yl) borate has a molecular weight of 488.32 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-phenylpyrazol-1-yl) borate is sourced from PubChem (CID 23106032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).