tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)

C37H56B3N12Y — CID 139136077

IUPACtris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)
SMILESCc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1ccccc1.[Y+3]
InChIInChI=1S/3C10H16BN4.C7H8.Y/c3*1-7-5-9(3)14(12-7)11-15-10(4)6-8(2)13-15;1-7-5-3-2-4-6-7;/h3*5-6H,11H2,1-4H3;2-6H,1H3;/q3*-1;;+3
InChIKeyDLRZMNTZKMMSRS-UHFFFAOYSA-N
MW790.28 g/mol
LogP4.12
Rot. Bonds6

About tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)

tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+) (PubChem CID 139136077) has the molecular formula C37H56B3N12Y and a molecular weight of 790.28 g/mol. Its IUPAC name is tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+).

Molecular Properties

Compound Nametris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)
PubChem CID139136077
Molecular FormulaC37H56B3N12Y
Molecular Weight790.28 g/mol
Exact Mass790.41
IUPAC Nametris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)
SMILESCc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1ccccc1.[Y+3]
InChIInChI=1S/3C10H16BN4.C7H8.Y/c3*1-7-5-9(3)14(12-7)11-15-10(4)6-8(2)13-15;1-7-5-3-2-4-6-7;/h3*5-6H,11H2,1-4H3;2-6H,1H3;/q3*-1;;+3
InChIKeyDLRZMNTZKMMSRS-UHFFFAOYSA-N
XLogP4.12
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.28
LogP ≤ 54.12
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-(CF3)2Pz]Au}3-0.5Toluene
CID 139129874
Disilver;toluene;bis(tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide)
CID 139135161
Chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
CID 139044872
[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
Benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
CID 139119592
Iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
CID 139124480
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050
(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate
CID 139132378
4-Tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 139134119
Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II)
CID 139134988
Bis[Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink]-sulfid
CID 139135233

Frequently Asked Questions

What is the IUPAC name of tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)?
The IUPAC name of tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+) (CID 139136077) is tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+).
What is the SMILES notation for tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)?
The canonical SMILES for tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+) is Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1cc(C)n([BH2-]n2nc(C)cc2C)n1.Cc1ccccc1.[Y+3].
What is the InChIKey of tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)?
The InChIKey is DLRZMNTZKMMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H16BN4.C7H8.Y/c3*1-7-5-9(3)14(12-7)11-15-10(4)6-8(2)13-15;1-7-5-3-2-4-6-7;/h3*5-6H,11H2,1-4H3;2-6H,1H3;/q3*-1;;+3.
What are the key properties of tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)?
tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+) has a molecular weight of 790.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+) is sourced from PubChem (CID 139136077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).