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

C52H48B2FeN12 — CID 139113851

IUPACiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
SMILESCc1ccn([B-](c2ccc(C#Cc3ccccc3)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#Cc3ccccc3)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C26H24BN6.Fe/c2*1-21-15-18-31(28-21)27(32-19-16-22(2)29-32,33-20-17-23(3)30-33)26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24;/h2*4-8,11-20H,1-3H3;/q2*-1;+2
InChIKeyZEXOSVTZWOXZQX-UHFFFAOYSA-N
MW918.51 g/mol
LogP6.78
Rot. Bonds8

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

iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide) (PubChem CID 139113851) has the molecular formula C52H48B2FeN12 and a molecular weight of 918.51 g/mol. Its IUPAC name is iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide).

Molecular Properties

Compound Nameiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
PubChem CID139113851
Molecular FormulaC52H48B2FeN12
Molecular Weight918.51 g/mol
Exact Mass918.37
IUPAC Nameiron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
SMILESCc1ccn([B-](c2ccc(C#Cc3ccccc3)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#Cc3ccccc3)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C26H24BN6.Fe/c2*1-21-15-18-31(28-21)27(32-19-16-22(2)29-32,33-20-17-23(3)30-33)26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24;/h2*4-8,11-20H,1-3H3;/q2*-1;+2
InChIKeyZEXOSVTZWOXZQX-UHFFFAOYSA-N
XLogP6.78
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.51
LogP ≤ 56.78
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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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)?
The IUPAC name of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide) (CID 139113851) is iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide).
What is the SMILES notation for iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)?
The canonical SMILES for iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide) is Cc1ccn([B-](c2ccc(C#Cc3ccccc3)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(C#Cc3ccccc3)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-phenylethynyl)phenyl]boranuide)?
The InChIKey is ZEXOSVTZWOXZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24BN6.Fe/c2*1-21-15-18-31(28-21)27(32-19-16-22(2)29-32,33-20-17-23(3)30-33)26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24;/h2*4-8,11-20H,1-3H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)?
iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide) has a molecular weight of 918.51 g/mol, XLogP of 6.78, 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-phenylethynyl)phenyl]boranuide) is sourced from PubChem (CID 139113851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).