barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)

C42H68B2BaN12 — CID 139141227

IUPACbarium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)
SMILESCCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.CCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.[Ba+2]
InChIInChI=1S/2C21H34BN6.Ba/c2*1-7-16-13-19(10-4)26(23-16)22(27-20(11-5)14-17(8-2)24-27)28-21(12-6)15-18(9-3)25-28;/h2*13-15,22H,7-12H2,1-6H3;/q2*-1;+2
InChIKeyZPKXZRHOLJPQIR-UHFFFAOYSA-N
MW900.04 g/mol
LogP6.24
Rot. Bonds18

About barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)

barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide) (PubChem CID 139141227) has the molecular formula C42H68B2BaN12 and a molecular weight of 900.04 g/mol. Its IUPAC name is barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebarium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)
PubChem CID139141227
Molecular FormulaC42H68B2BaN12
Molecular Weight900.04 g/mol
Exact Mass900.49
IUPAC Namebarium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)
SMILESCCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.CCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.[Ba+2]
InChIInChI=1S/2C21H34BN6.Ba/c2*1-7-16-13-19(10-4)26(23-16)22(27-20(11-5)14-17(8-2)24-27)28-21(12-6)15-18(9-3)25-28;/h2*13-15,22H,7-12H2,1-6H3;/q2*-1;+2
InChIKeyZPKXZRHOLJPQIR-UHFFFAOYSA-N
XLogP6.24
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.04
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethyl-1-propylpyrazole
CID 82699697
N,3,5-triethylpyrazole-1-carbothioamide
CID 100955641
3,5-diethylpyrazole-1-carboxamide
CID 91622965
1-(3,5-diethylpyrazol-1-yl)propan-2-ol
CID 82694148
3-(3,5-diethylpyrazol-1-yl)propan-1-ol
CID 82694262
tris(3,5-diethylpyrazol-1-yl) borate
CID 91267043
(5-ethyl-1-methylpyrazol-3-yl)methanol
CID 23005581
1-(3,5-diethylpyrazol-1-yl)butan-2-ol
CID 82694356
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
(3-ethyl-1-propylpyrazol-5-yl)methanol
CID 122663118
(2R)-2-(3,5-diethylpyrazol-1-yl)propanoic acid
CID 107427777
1-(3,3-dimethylbutyl)-3,5-diethylpyrazole
CID 82698927

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)?
The IUPAC name of barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide) (CID 139141227) is barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide).
What is the SMILES notation for barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)?
The canonical SMILES for barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide) is CCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.CCc1cc(CC)n([BH-](n2nc(CC)cc2CC)n2nc(CC)cc2CC)n1.[Ba+2].
What is the InChIKey of barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)?
The InChIKey is ZPKXZRHOLJPQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H34BN6.Ba/c2*1-7-16-13-19(10-4)26(23-16)22(27-20(11-5)14-17(8-2)24-27)28-21(12-6)15-18(9-3)25-28;/h2*13-15,22H,7-12H2,1-6H3;/q2*-1;+2.
What are the key properties of barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)?
barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide) has a molecular weight of 900.04 g/mol, XLogP of 6.24, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139141227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).