bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)

C36H38B2FeI2N12 — CID 139126218

IUPACbis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
SMILESCc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C18H19BIN6.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;/h2*4-13H,1-3H3;/q2*-1;+2
InChIKeyAKNHDKZRUGSAFQ-UHFFFAOYSA-N
MW970.06 g/mol
LogP5.19
Rot. Bonds8

About bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)

bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) (PubChem CID 139126218) has the molecular formula C36H38B2FeI2N12 and a molecular weight of 970.06 g/mol. Its IUPAC name is bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+).

Molecular Properties

Compound Namebis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
PubChem CID139126218
Molecular FormulaC36H38B2FeI2N12
Molecular Weight970.06 g/mol
Exact Mass970.10
IUPAC Namebis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
SMILESCc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2]
InChIInChI=1S/2C18H19BIN6.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;/h2*4-13H,1-3H3;/q2*-1;+2
InChIKeyAKNHDKZRUGSAFQ-UHFFFAOYSA-N
XLogP5.19
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.06
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)
CID 139126216
Bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126220
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
Benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide
CID 139142396
Copper(1+);tetrakis(3-methylpyrazol-1-yl)boranuide;triphenylphosphanium
CID 168347449
Benzene;titanium(2+);bis(tri(pyrazol-1-yl)boranuide)
CID 168351534
Iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
CID 139113851
Iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-trimethylsilylethynyl)phenyl]boranuide)
CID 139113852
Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
CID 139113853

Frequently Asked Questions

What is the IUPAC name of bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The IUPAC name of bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) (CID 139126218) is bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+).
What is the SMILES notation for bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The canonical SMILES for bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) is Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.[Fe+2].
What is the InChIKey of bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The InChIKey is AKNHDKZRUGSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19BIN6.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;/h2*4-13H,1-3H3;/q2*-1;+2.
What are the key properties of bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) has a molecular weight of 970.06 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) is sourced from PubChem (CID 139126218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).