iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)

C46H56B2FeN12Si2 — CID 139113852

IUPACiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)
SMILESCc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C23H28BN6Si.Fe/c2*1-19-11-15-28(25-19)24(29-16-12-20(2)26-29,30-17-13-21(3)27-30)23-9-7-22(8-10-23)14-18-31(4,5)6;/h2*7-13,15-17H,1-6H3;/q2*-1;+2
InChIKeyJMOSUWUJEKOXIO-UHFFFAOYSA-N
MW910.68 g/mol
LogP6.44
Rot. Bonds8

About iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)

iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide) (PubChem CID 139113852) has the molecular formula C46H56B2FeN12Si2 and a molecular weight of 910.68 g/mol. Its IUPAC name is iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide).

Molecular Properties

Compound Nameiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)
PubChem CID139113852
Molecular FormulaC46H56B2FeN12Si2
Molecular Weight910.68 g/mol
Exact Mass910.38
IUPAC Nameiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)
SMILESCc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C23H28BN6Si.Fe/c2*1-19-11-15-28(25-19)24(29-16-12-20(2)26-29,30-17-13-21(3)27-30)23-9-7-22(8-10-23)14-18-31(4,5)6;/h2*7-13,15-17H,1-6H3;/q2*-1;+2
InChIKeyJMOSUWUJEKOXIO-UHFFFAOYSA-N
XLogP6.44
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126218
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II)
CID 139134988
Iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139138077
Cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
CID 139155478
Bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)
CID 139155479
Cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
CID 139155480
Cerium(3+);toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);azide
CID 168305817
CID 159703635
CID 159703635
Iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
CID 139113851
Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
CID 139113853

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)?
The IUPAC name of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide) (CID 139113852) is iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide).
What is the SMILES notation for iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)?
The canonical SMILES for iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide) is Cc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#C[Si](C)(C)C)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2].
What is the InChIKey of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)?
The InChIKey is JMOSUWUJEKOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28BN6Si.Fe/c2*1-19-11-15-28(25-19)24(29-16-12-20(2)26-29,30-17-13-21(3)27-30)23-9-7-22(8-10-23)14-18-31(4,5)6;/h2*7-13,15-17H,1-6H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)?
iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide) has a molecular weight of 910.68 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide) is sourced from PubChem (CID 139113852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).