tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane

C27H45BN6 — CID 15436175

IUPACtris[3,5-di(propan-2-yl)pyrazol-1-yl]borane
SMILESCC(C)c1cc(C(C)C)n(B(n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1
InChIInChI=1S/C27H45BN6/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6/h13-21H,1-12H3
InChIKeyJDRFLAMZMBUDDC-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.95
Rot. Bonds9

About tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane

tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane (PubChem CID 15436175) has the molecular formula C27H45BN6 and a molecular weight of 464.51 g/mol. Its IUPAC name is tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane.

Molecular Properties

Compound Nametris[3,5-di(propan-2-yl)pyrazol-1-yl]borane
PubChem CID15436175
Molecular FormulaC27H45BN6
Molecular Weight464.51 g/mol
Exact Mass464.38
IUPAC Nametris[3,5-di(propan-2-yl)pyrazol-1-yl]borane
SMILESCC(C)c1cc(C(C)C)n(B(n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1
InChIInChI=1S/C27H45BN6/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6/h13-21H,1-12H3
InChIKeyJDRFLAMZMBUDDC-UHFFFAOYSA-N
XLogP6.95
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-di(propan-2-yl)pyrazol-1-yl]borane?
The IUPAC name of tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane (CID 15436175) is tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane.
What is the SMILES notation for tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane?
The canonical SMILES for tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane is CC(C)c1cc(C(C)C)n(B(n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.
What is the InChIKey of tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane?
The InChIKey is JDRFLAMZMBUDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6/h13-21H,1-12H3.
What are the key properties of tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane?
tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane has a molecular weight of 464.51 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-di(propan-2-yl)pyrazol-1-yl]borane is sourced from PubChem (CID 15436175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).