boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

C45H38B2FeN6 — CID 139152181

IUPACboranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILES[BH4-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.BH4.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;;/h1-33,46H;1H4;/q2*-1;+2
InChIKeyREAWGSWJMNPFJY-UHFFFAOYSA-N
MW740.31 g/mol
LogP8.49
Rot. Bonds9

About boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139152181) has the molecular formula C45H38B2FeN6 and a molecular weight of 740.31 g/mol. Its IUPAC name is boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nameboranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139152181
Molecular FormulaC45H38B2FeN6
Molecular Weight740.31 g/mol
Exact Mass740.27
IUPAC Nameboranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILES[BH4-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.BH4.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;;/h1-33,46H;1H4;/q2*-1;+2
InChIKeyREAWGSWJMNPFJY-UHFFFAOYSA-N
XLogP8.49
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.31
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139152181) is boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is [BH4-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is REAWGSWJMNPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34BN6.BH4.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;;/h1-33,46H;1H4;/q2*-1;+2.
What are the key properties of boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 740.31 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).