bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)

C88H160B4Ba2N16 — CID 139099250

IUPACbis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.[Ba+2].[Ba+2]
InChIInChI=1S/4C22H40BN4.2Ba/c4*1-19(2,3)15-13-17(21(7,8)9)26(24-15)23-27-18(22(10,11)12)14-16(25-27)20(4,5)6;;/h4*13-14H,23H2,1-12H3;;/q4*-1;2*+2
InChIKeyFYQXOCWZYWZRLL-UHFFFAOYSA-N
MW1760.26 g/mol
LogP17.90
Rot. Bonds8

About bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)

bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) (PubChem CID 139099250) has the molecular formula C88H160B4Ba2N16 and a molecular weight of 1760.26 g/mol. Its IUPAC name is bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)
PubChem CID139099250
Molecular FormulaC88H160B4Ba2N16
Molecular Weight1760.26 g/mol
Exact Mass1761.15
IUPAC Namebis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.[Ba+2].[Ba+2]
InChIInChI=1S/4C22H40BN4.2Ba/c4*1-19(2,3)15-13-17(21(7,8)9)26(24-15)23-27-18(22(10,11)12)14-16(25-27)20(4,5)6;;/h4*13-14H,23H2,1-12H3;;/q4*-1;2*+2
InChIKeyFYQXOCWZYWZRLL-UHFFFAOYSA-N
XLogP17.90
TPSA142.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.26
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) (CID 139099250) is bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) is CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.CC(C)(C)c1cc(C(C)(C)C)n([BH2-]n2nc(C(C)(C)C)cc2C(C)(C)C)n1.[Ba+2].[Ba+2].
What is the InChIKey of bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)?
The InChIKey is FYQXOCWZYWZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H40BN4.2Ba/c4*1-19(2,3)15-13-17(21(7,8)9)26(24-15)23-27-18(22(10,11)12)14-16(25-27)20(4,5)6;;/h4*13-14H,23H2,1-12H3;;/q4*-1;2*+2.
What are the key properties of bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide)?
bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) has a molecular weight of 1760.26 g/mol, XLogP of 17.90, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));tetrakis(bis(3,5-ditert-butylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139099250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).