4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

C40H57B2N12SeSm — CID 139134119

IUPAC4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)c1ccc([Se-])cc1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm+3]
InChIInChI=1S/2C15H22BN6.C10H14Se.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-10(2,3)8-4-6-9(11)7-5-8;/h2*7-9,16H,1-6H3;4-7,11H,1-3H3;/q2*-1;;+3/p-1
InChIKeyJLUNWIVLIUHUIG-UHFFFAOYSA-M
MW956.92 g/mol
LogP5.35
Rot. Bonds6

About 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (PubChem CID 139134119) has the molecular formula C40H57B2N12SeSm and a molecular weight of 956.92 g/mol. Its IUPAC name is 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Name4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
PubChem CID139134119
Molecular FormulaC40H57B2N12SeSm
Molecular Weight956.92 g/mol
Exact Mass959.34
IUPAC Name4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)c1ccc([Se-])cc1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm+3]
InChIInChI=1S/2C15H22BN6.C10H14Se.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-10(2,3)8-4-6-9(11)7-5-8;/h2*7-9,16H,1-6H3;4-7,11H,1-3H3;/q2*-1;;+3/p-1
InChIKeyJLUNWIVLIUHUIG-UHFFFAOYSA-M
XLogP5.35
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.92
LogP ≤ 55.35
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-[3-[1-Bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuidyl-5-methylpyrazol-3-yl]-2,3-dimethylbutan-2-yl]-5-methylpyrazol-1-yl]-bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuide;bis(cobalt(2+));toluene;bis(trimethylsilylazanide)
CID 139119548
(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate
CID 139132378
Tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)
CID 139136077
Nickel(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139137458
Iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139137800
Iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139138077
Benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide
CID 139142396
Tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);toluene
CID 139172528
Cerium(3+);3,5-dimethylpyrazol-1-ide;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 168305815
Cerium(3+);toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);azide
CID 168305817

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The IUPAC name of 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (CID 139134119) is 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).
What is the SMILES notation for 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The canonical SMILES for 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is CC(C)(C)c1ccc([Se-])cc1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm+3].
What is the InChIKey of 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The InChIKey is JLUNWIVLIUHUIG-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H22BN6.C10H14Se.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-10(2,3)8-4-6-9(11)7-5-8;/h2*7-9,16H,1-6H3;4-7,11H,1-3H3;/q2*-1;;+3/p-1.
What are the key properties of 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) has a molecular weight of 956.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139134119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).