tris(3-benzyl-5-methylpyrazol-1-yl)borane

C33H33BN6 — CID 91116062

IUPACtris(3-benzyl-5-methylpyrazol-1-yl)borane
SMILESCc1cc(Cc2ccccc2)nn1B(n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C
InChIInChI=1S/C33H33BN6/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30/h4-21H,22-24H2,1-3H3
InChIKeyNSXWHGZXAMKNDW-UHFFFAOYSA-N
MW524.48 g/mol
LogP5.90
Rot. Bonds9

About tris(3-benzyl-5-methylpyrazol-1-yl)borane

tris(3-benzyl-5-methylpyrazol-1-yl)borane (PubChem CID 91116062) has the molecular formula C33H33BN6 and a molecular weight of 524.48 g/mol. Its IUPAC name is tris(3-benzyl-5-methylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3-benzyl-5-methylpyrazol-1-yl)borane
PubChem CID91116062
Molecular FormulaC33H33BN6
Molecular Weight524.48 g/mol
Exact Mass524.29
IUPAC Nametris(3-benzyl-5-methylpyrazol-1-yl)borane
SMILESCc1cc(Cc2ccccc2)nn1B(n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C
InChIInChI=1S/C33H33BN6/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30/h4-21H,22-24H2,1-3H3
InChIKeyNSXWHGZXAMKNDW-UHFFFAOYSA-N
XLogP5.90
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.90
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

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{[3-CF3,5-tBuPz]Ag}3-tol
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Tris(3-phenylpyrazolyl)borate
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tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Hydrotris(3,5-diphenyl-1-pyrazolyl)borate
CID 123900971
Tris(3-phenylpyrazol-1-yl)borane
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MesTpTl
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Frequently Asked Questions

What is the IUPAC name of tris(3-benzyl-5-methylpyrazol-1-yl)borane?
The IUPAC name of tris(3-benzyl-5-methylpyrazol-1-yl)borane (CID 91116062) is tris(3-benzyl-5-methylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3-benzyl-5-methylpyrazol-1-yl)borane?
The canonical SMILES for tris(3-benzyl-5-methylpyrazol-1-yl)borane is Cc1cc(Cc2ccccc2)nn1B(n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C.
What is the InChIKey of tris(3-benzyl-5-methylpyrazol-1-yl)borane?
The InChIKey is NSXWHGZXAMKNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BN6/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30/h4-21H,22-24H2,1-3H3.
What are the key properties of tris(3-benzyl-5-methylpyrazol-1-yl)borane?
tris(3-benzyl-5-methylpyrazol-1-yl)borane has a molecular weight of 524.48 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-benzyl-5-methylpyrazol-1-yl)borane is sourced from PubChem (CID 91116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).