About tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate
tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate (PubChem CID 139136664) has the molecular formula C64H88B4F16Fe2N24
and a molecular weight of 1652.48 g/mol. Its IUPAC name is tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate.
Molecular Properties
| Compound Name | tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate |
|---|
| PubChem CID | 139136664 |
|---|
| Molecular Formula | C64H88B4F16Fe2N24 |
|---|
| Molecular Weight | 1652.48 g/mol |
|---|
| Exact Mass | 1652.64 |
|---|
| IUPAC Name | tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate |
|---|
| SMILES | Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2] |
|---|
| InChI | InChI=1S/4C16H22N6.4BF4.2Fe/c4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*2-1(3,4)5;;/h4*7-9,16H,1-6H3;;;;;;/q;;;;4*-1;2*+2 |
|---|
| InChIKey | ZQXJJYNSSNDDOY-UHFFFAOYSA-N |
|---|
| XLogP | 15.91 |
|---|
| TPSA | 213.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 24 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 110 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1652.48 |
| LogP ≤ 5 | 15.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?
The IUPAC name of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate (CID 139136664) is tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate.
What is the SMILES notation for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?
The canonical SMILES for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate is Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?
The InChIKey is ZQXJJYNSSNDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H22N6.4BF4.2Fe/c4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*2-1(3,4)5;;/h4*7-9,16H,1-6H3;;;;;;/q;;;;4*-1;2*+2.
What are the key properties of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?
tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate has a molecular weight of 1652.48 g/mol, XLogP of 15.91, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate is sourced from PubChem (CID 139136664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).