tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane

C33H57BN6 — CID 66776698

IUPACtris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C
InChIInChI=1S/C33H57BN6/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18/h1-18H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyWYPLLUPFPHXXLF-UHFFFAOYSA-N
MW548.67 g/mol
LogP6.16
Rot. Bonds3

About tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane

tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane (PubChem CID 66776698) has the molecular formula C33H57BN6 and a molecular weight of 548.67 g/mol. Its IUPAC name is tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane.

Molecular Properties

Compound Nametris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane
PubChem CID66776698
Molecular FormulaC33H57BN6
Molecular Weight548.67 g/mol
Exact Mass548.47
IUPAC Nametris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C
InChIInChI=1S/C33H57BN6/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18/h1-18H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyWYPLLUPFPHXXLF-UHFFFAOYSA-N
XLogP6.16
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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(3,5-ditert-butyl-1H-pyrazol-4-yl)borane?
The IUPAC name of tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane (CID 66776698) is tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane.
What is the SMILES notation for tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane?
The canonical SMILES for tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane is CC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.
What is the InChIKey of tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane?
The InChIKey is WYPLLUPFPHXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57BN6/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18/h1-18H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane?
tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane has a molecular weight of 548.67 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane is sourced from PubChem (CID 66776698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).