tris(3-benzhydrylpyrazol-1-yl)borane

C48H39BN6 — CID 91190656

IUPACtris(3-benzhydrylpyrazol-1-yl)borane
SMILESc1ccc(C(c2ccccc2)c2ccn(B(n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/C48H39BN6/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-36,46-48H
InChIKeyKVNCPOOJTPDYCG-UHFFFAOYSA-N
MW710.69 g/mol
LogP9.75
Rot. Bonds12

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

tris(3-benzhydrylpyrazol-1-yl)borane (PubChem CID 91190656) has the molecular formula C48H39BN6 and a molecular weight of 710.69 g/mol. Its IUPAC name is tris(3-benzhydrylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3-benzhydrylpyrazol-1-yl)borane
PubChem CID91190656
Molecular FormulaC48H39BN6
Molecular Weight710.69 g/mol
Exact Mass710.33
IUPAC Nametris(3-benzhydrylpyrazol-1-yl)borane
SMILESc1ccc(C(c2ccccc2)c2ccn(B(n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/C48H39BN6/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-36,46-48H
InChIKeyKVNCPOOJTPDYCG-UHFFFAOYSA-N
XLogP9.75
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 ≤ 59.75
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-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
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Tri(indazol-1-yl)borane
CID 91134491
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574

Frequently Asked Questions

What is the IUPAC name of tris(3-benzhydrylpyrazol-1-yl)borane?
The IUPAC name of tris(3-benzhydrylpyrazol-1-yl)borane (CID 91190656) is tris(3-benzhydrylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3-benzhydrylpyrazol-1-yl)borane?
The canonical SMILES for tris(3-benzhydrylpyrazol-1-yl)borane is c1ccc(C(c2ccccc2)c2ccn(B(n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.
What is the InChIKey of tris(3-benzhydrylpyrazol-1-yl)borane?
The InChIKey is KVNCPOOJTPDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN6/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-36,46-48H.
What are the key properties of tris(3-benzhydrylpyrazol-1-yl)borane?
tris(3-benzhydrylpyrazol-1-yl)borane has a molecular weight of 710.69 g/mol, XLogP of 9.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-benzhydrylpyrazol-1-yl)borane is sourced from PubChem (CID 91190656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).