tris(3-benzyl-4-phenylpyrazol-1-yl)borane

C48H39BN6 — CID 91142144

IUPACtris(3-benzyl-4-phenylpyrazol-1-yl)borane
SMILESc1ccc(Cc2nn(B(n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H39BN6/c1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39/h1-30,34-36H,31-33H2
InChIKeyYNAIZZXTBVZAMA-UHFFFAOYSA-N
MW710.69 g/mol
LogP9.98
Rot. Bonds12

About tris(3-benzyl-4-phenylpyrazol-1-yl)borane

tris(3-benzyl-4-phenylpyrazol-1-yl)borane (PubChem CID 91142144) has the molecular formula C48H39BN6 and a molecular weight of 710.69 g/mol. Its IUPAC name is tris(3-benzyl-4-phenylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3-benzyl-4-phenylpyrazol-1-yl)borane
PubChem CID91142144
Molecular FormulaC48H39BN6
Molecular Weight710.69 g/mol
Exact Mass710.33
IUPAC Nametris(3-benzyl-4-phenylpyrazol-1-yl)borane
SMILESc1ccc(Cc2nn(B(n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H39BN6/c1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39/h1-30,34-36H,31-33H2
InChIKeyYNAIZZXTBVZAMA-UHFFFAOYSA-N
XLogP9.98
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tris(3-phenylpyrazolyl)borate
CID 23106032
tris(5-phenyl-1H-pyrazol-4-yl)borane
CID 53941433
tris(3,5-diphenyl-1H-pyrazol-4-yl)borane
CID 54132821
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Hydrotris(3,5-diphenyl-1-pyrazolyl)borate
CID 123900971
Tris(3-phenylpyrazol-1-yl)borane
CID 57404108
MesTpTl
CID 11239694
CID 90841362
CID 90841362
CID 91002142
CID 91002142
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Tri(indazol-1-yl)borane
CID 91134491
Tris(3-benzhydrylpyrazol-1-yl)borane
CID 91190656

Frequently Asked Questions

What is the IUPAC name of tris(3-benzyl-4-phenylpyrazol-1-yl)borane?
The IUPAC name of tris(3-benzyl-4-phenylpyrazol-1-yl)borane (CID 91142144) is tris(3-benzyl-4-phenylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3-benzyl-4-phenylpyrazol-1-yl)borane?
The canonical SMILES for tris(3-benzyl-4-phenylpyrazol-1-yl)borane is c1ccc(Cc2nn(B(n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1.
What is the InChIKey of tris(3-benzyl-4-phenylpyrazol-1-yl)borane?
The InChIKey is YNAIZZXTBVZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN6/c1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39/h1-30,34-36H,31-33H2.
What are the key properties of tris(3-benzyl-4-phenylpyrazol-1-yl)borane?
tris(3-benzyl-4-phenylpyrazol-1-yl)borane has a molecular weight of 710.69 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-benzyl-4-phenylpyrazol-1-yl)borane is sourced from PubChem (CID 91142144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).