tris(3-phenylpyrazol-1-yl)borane

C27H21BN6 — CID 57404108

IUPACtris(3-phenylpyrazol-1-yl)borane
SMILESc1ccc(-c2ccn(B(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21H
InChIKeyDJGMLEWUFINURM-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.21
Rot. Bonds6

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

tris(3-phenylpyrazol-1-yl)borane (PubChem CID 57404108) has the molecular formula C27H21BN6 and a molecular weight of 440.32 g/mol. Its IUPAC name is tris(3-phenylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3-phenylpyrazol-1-yl)borane
PubChem CID57404108
Molecular FormulaC27H21BN6
Molecular Weight440.32 g/mol
Exact Mass440.19
IUPAC Nametris(3-phenylpyrazol-1-yl)borane
SMILESc1ccc(-c2ccn(B(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21H
InChIKeyDJGMLEWUFINURM-UHFFFAOYSA-N
XLogP5.21
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)borane?
The IUPAC name of tris(3-phenylpyrazol-1-yl)borane (CID 57404108) is tris(3-phenylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3-phenylpyrazol-1-yl)borane?
The canonical SMILES for tris(3-phenylpyrazol-1-yl)borane is c1ccc(-c2ccn(B(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tris(3-phenylpyrazol-1-yl)borane?
The InChIKey is DJGMLEWUFINURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)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)borane?
tris(3-phenylpyrazol-1-yl)borane has a molecular weight of 440.32 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-phenylpyrazol-1-yl)borane is sourced from PubChem (CID 57404108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).