tris(3-cyclohexylpyrazol-1-yl)boranuide

C27H40BN6- — CID 12984719

IUPACtris(3-cyclohexylpyrazol-1-yl)boranuide
SMILESc1cn([BH-](n2ccc(C3CCCCC3)n2)n2ccc(C3CCCCC3)n2)nc1C1CCCCC1
InChIInChI=1S/C27H40BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h16-24,28H,1-15H2/q-1
InChIKeyUKLNEFASRUQMLL-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.08
Rot. Bonds6

About tris(3-cyclohexylpyrazol-1-yl)boranuide

tris(3-cyclohexylpyrazol-1-yl)boranuide (PubChem CID 12984719) has the molecular formula C27H40BN6- and a molecular weight of 459.47 g/mol. Its IUPAC name is tris(3-cyclohexylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(3-cyclohexylpyrazol-1-yl)boranuide
PubChem CID12984719
Molecular FormulaC27H40BN6-
Molecular Weight459.47 g/mol
Exact Mass459.34
IUPAC Nametris(3-cyclohexylpyrazol-1-yl)boranuide
SMILESc1cn([BH-](n2ccc(C3CCCCC3)n2)n2ccc(C3CCCCC3)n2)nc1C1CCCCC1
InChIInChI=1S/C27H40BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h16-24,28H,1-15H2/q-1
InChIKeyUKLNEFASRUQMLL-UHFFFAOYSA-N
XLogP6.08
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.08
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-cyclohexylpyrazol-1-yl)boranuide?
The IUPAC name of tris(3-cyclohexylpyrazol-1-yl)boranuide (CID 12984719) is tris(3-cyclohexylpyrazol-1-yl)boranuide.
What is the SMILES notation for tris(3-cyclohexylpyrazol-1-yl)boranuide?
The canonical SMILES for tris(3-cyclohexylpyrazol-1-yl)boranuide is c1cn([BH-](n2ccc(C3CCCCC3)n2)n2ccc(C3CCCCC3)n2)nc1C1CCCCC1.
What is the InChIKey of tris(3-cyclohexylpyrazol-1-yl)boranuide?
The InChIKey is UKLNEFASRUQMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BN6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h16-24,28H,1-15H2/q-1.
What are the key properties of tris(3-cyclohexylpyrazol-1-yl)boranuide?
tris(3-cyclohexylpyrazol-1-yl)boranuide has a molecular weight of 459.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-cyclohexylpyrazol-1-yl)boranuide is sourced from PubChem (CID 12984719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).