bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate

C62H48BFeN8O3 — CID 139119629

IUPACbis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate
SMILESCC(=O)[O-].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2-c2ccccc2)n2nc(-c3ccccc3)cc2-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C45H34BN6O.C15H12N2.C2H4O2.Fe/c53-45-29-17-16-28-38(45)41-32-44(37-26-14-5-15-27-37)52(49-41)46(50-42(35-22-10-3-11-23-35)30-39(47-50)33-18-6-1-7-19-33)51-43(36-24-12-4-13-25-36)31-40(48-51)34-20-8-2-9-21-34;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-32,46,53H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+3/p-2
InChIKeyPUHRCAPYTDMFIQ-UHFFFAOYSA-L
MW1019.78 g/mol
LogP11.51
Rot. Bonds11

About bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate

bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate (PubChem CID 139119629) has the molecular formula C62H48BFeN8O3 and a molecular weight of 1019.78 g/mol. Its IUPAC name is bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate.

Molecular Properties

Compound Namebis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate
PubChem CID139119629
Molecular FormulaC62H48BFeN8O3
Molecular Weight1019.78 g/mol
Exact Mass1019.33
IUPAC Namebis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate
SMILESCC(=O)[O-].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2-c2ccccc2)n2nc(-c3ccccc3)cc2-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C45H34BN6O.C15H12N2.C2H4O2.Fe/c53-45-29-17-16-28-38(45)41-32-44(37-26-14-5-15-27-37)52(49-41)46(50-42(35-22-10-3-11-23-35)30-39(47-50)33-18-6-1-7-19-33)51-43(36-24-12-4-13-25-36)31-40(48-51)34-20-8-2-9-21-34;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-32,46,53H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+3/p-2
InChIKeyPUHRCAPYTDMFIQ-UHFFFAOYSA-L
XLogP11.51
TPSA145.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.78
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
CID 139119628
tetrakis(tert-butyl-dioxido-oxo-lambda5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)
CID 139142012
cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
CID 139157249
manganese;manganese(3+);methanol;methanolate;2-(5-methylpyrazol-1-id-3-yl)phenolate;2-(5-methylpyrazol-2-id-3-yl)phenolate;bis(2-(5-methyl-1H-pyrazol-3-yl)phenolate)
CID 139158866
3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139163987
manganese(3+);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);azide
CID 168347841
bis(2-[5-[3-(2-oxidophenyl)pyrazol-1-id-5-yl]-1H-pyrazol-3-yl]phenolate);bis(oxygen(2-));bis(tetrabutylazanium);bis(titanium(4+))
CID 168351749
sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
CID 139158867

Frequently Asked Questions

What is the IUPAC name of bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate?
The IUPAC name of bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate (CID 139119629) is bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate.
What is the SMILES notation for bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate?
The canonical SMILES for bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate is CC(=O)[O-].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2-c2ccccc2)n2nc(-c3ccccc3)cc2-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.
What is the InChIKey of bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate?
The InChIKey is PUHRCAPYTDMFIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H34BN6O.C15H12N2.C2H4O2.Fe/c53-45-29-17-16-28-38(45)41-32-44(37-26-14-5-15-27-37)52(49-41)46(50-42(35-22-10-3-11-23-35)30-39(47-50)33-18-6-1-7-19-33)51-43(36-24-12-4-13-25-36)31-40(48-51)34-20-8-2-9-21-34;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-32,46,53H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+3/p-2.
What are the key properties of bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate?
bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate has a molecular weight of 1019.78 g/mol, XLogP of 11.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate is sourced from PubChem (CID 139119629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).