(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate

C44H60B2Mo2N14O5 — CID 139132378

IUPAC—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.Cc1ccccc1.[Mo+4].[Mo+4].[N]=O.[N]=O.[O-2].[O-2].[O-2]
InChIInChI=1S/2C15H22BN6.2C7H8.2Mo.2NO.3O/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;2*1-7-5-3-2-4-6-7;;;2*1-2;;;/h2*7-9,16H,1-6H3;2*2-6H,1H3;;;;;;;/q2*-1;;;2*+4;;;3*-2
InChIKeyTWGWQQMSHFALQL-UHFFFAOYSA-N
MW1078.56 g/mol
LogP6.31
Rot. Bonds6

About (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate

(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate (PubChem CID 139132378) has the molecular formula C44H60B2Mo2N14O5 and a molecular weight of 1078.56 g/mol.

Molecular Properties

Compound Name(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate
PubChem CID139132378
Molecular FormulaC44H60B2Mo2N14O5
Molecular Weight1078.56 g/mol
Exact Mass1082.32
IUPAC Name—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.Cc1ccccc1.[Mo+4].[Mo+4].[N]=O.[N]=O.[O-2].[O-2].[O-2]
InChIInChI=1S/2C15H22BN6.2C7H8.2Mo.2NO.3O/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;2*1-7-5-3-2-4-6-7;;;2*1-2;;;/h2*7-9,16H,1-6H3;2*2-6H,1H3;;;;;;;/q2*-1;;;2*+4;;;3*-2
InChIKeyTWGWQQMSHFALQL-UHFFFAOYSA-N
XLogP6.31
TPSA271.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.56
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
CID 139098357
[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
Bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139119626
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
4-Tert-butylbenzeneselenolate;samarium(3+);bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 139134119
CID 139134391
CID 139134391
CID 139134392
CID 139134392

Frequently Asked Questions

What is the IUPAC name of (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate?
The IUPAC name of (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate (CID 139132378) is not available.
What is the SMILES notation for (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate?
The canonical SMILES for (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.Cc1ccccc1.[Mo+4].[Mo+4].[N]=O.[N]=O.[O-2].[O-2].[O-2].
What is the InChIKey of (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate?
The InChIKey is TWGWQQMSHFALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.2C7H8.2Mo.2NO.3O/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;2*1-7-5-3-2-4-6-7;;;2*1-2;;;/h2*7-9,16H,1-6H3;2*2-6H,1H3;;;;;;;/q2*-1;;;2*+4;;;3*-2.
What are the key properties of (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate?
(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate has a molecular weight of 1078.56 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate is sourced from PubChem (CID 139132378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).