tris(3,5-diphenylpyrazol-1-yl) borate

C45H33BN6O3 — CID 123900971

IUPACtris(3,5-diphenylpyrazol-1-yl) borate
SMILESc1ccc(-c2cc(-c3ccccc3)n(OB(On3nc(-c4ccccc4)cc3-c3ccccc3)On3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6O3/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)53-46(54-51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)55-52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H
InChIKeyOHFLGWIYSLEAQZ-UHFFFAOYSA-N
MW716.61 g/mol
LogP8.95
Rot. Bonds12

About tris(3,5-diphenylpyrazol-1-yl) borate

tris(3,5-diphenylpyrazol-1-yl) borate (PubChem CID 123900971) has the molecular formula C45H33BN6O3 and a molecular weight of 716.61 g/mol. Its IUPAC name is tris(3,5-diphenylpyrazol-1-yl) borate.

Molecular Properties

Compound Nametris(3,5-diphenylpyrazol-1-yl) borate
PubChem CID123900971
Molecular FormulaC45H33BN6O3
Molecular Weight716.61 g/mol
Exact Mass716.27
IUPAC Nametris(3,5-diphenylpyrazol-1-yl) borate
SMILESc1ccc(-c2cc(-c3ccccc3)n(OB(On3nc(-c4ccccc4)cc3-c3ccccc3)On3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6O3/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)53-46(54-51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)55-52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H
InChIKeyOHFLGWIYSLEAQZ-UHFFFAOYSA-N
XLogP8.95
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.61
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
1-Hydroxy-4-(1-hydroxy-3,5-diphenylpyrazol-4-yl)-3,5-diphenylpyrazole
CID 314968
Tris(3-phenylpyrazolyl)borate
CID 23106032
tris(3,5-diphenyl-1H-pyrazol-4-yl)borane
CID 54132821
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
Tris(3-benzhydrylpyrazol-1-yl)borane
CID 91190656
Hydrotris(5,3-methylphenylpyrazolyl)borate
CID 129852489
Hydrobis(3-phenylpyrazolyl)(5-phenylpyrazolyl)borate
CID 129881437
CID 129892868
CID 129892868

Frequently Asked Questions

What is the IUPAC name of tris(3,5-diphenylpyrazol-1-yl) borate?
The IUPAC name of tris(3,5-diphenylpyrazol-1-yl) borate (CID 123900971) is tris(3,5-diphenylpyrazol-1-yl) borate.
What is the SMILES notation for tris(3,5-diphenylpyrazol-1-yl) borate?
The canonical SMILES for tris(3,5-diphenylpyrazol-1-yl) borate is c1ccc(-c2cc(-c3ccccc3)n(OB(On3nc(-c4ccccc4)cc3-c3ccccc3)On3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of tris(3,5-diphenylpyrazol-1-yl) borate?
The InChIKey is OHFLGWIYSLEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BN6O3/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)53-46(54-51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)55-52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H.
What are the key properties of tris(3,5-diphenylpyrazol-1-yl) borate?
tris(3,5-diphenylpyrazol-1-yl) borate has a molecular weight of 716.61 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-diphenylpyrazol-1-yl) borate is sourced from PubChem (CID 123900971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).