About 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride
7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride (PubChem CID 87675093) has the molecular formula C27H29Cl2Zr
and a molecular weight of 515.66 g/mol. Its IUPAC name is 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride |
|---|
| PubChem CID | 87675093 |
|---|
| Molecular Formula | C27H29Cl2Zr |
|---|
| Molecular Weight | 515.66 g/mol |
|---|
| Exact Mass | 513.07 |
|---|
| IUPAC Name | 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride |
|---|
| SMILES | CC[C-](CCC1C=Cc2ccccc21)CCC1C2=C(CC2)c2ccccc21.[Cl-].[Cl-].[Zr+3] |
|---|
| InChI | InChI=1S/C27H29.2ClH.Zr/c1-2-19(11-13-21-15-14-20-7-3-4-8-22(20)21)12-16-25-23-9-5-6-10-24(23)26-17-18-27(25)26;;;/h3-10,14-15,21,25H,2,11-13,16-18H2,1H3;2*1H;/q-1;;;+3/p-2 |
|---|
| InChIKey | LAZNZVPMUXOHAB-UHFFFAOYSA-L |
|---|
| XLogP | 1.69 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.66 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride 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 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride?
The IUPAC name of 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride (CID 87675093) is 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride.
What is the SMILES notation for 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride?
The canonical SMILES for 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride is CC[C-](CCC1C=Cc2ccccc21)CCC1C2=C(CC2)c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride?
The InChIKey is LAZNZVPMUXOHAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.2ClH.Zr/c1-2-19(11-13-21-15-14-20-7-3-4-8-22(20)21)12-16-25-23-9-5-6-10-24(23)26-17-18-27(25)26;;;/h3-10,14-15,21,25H,2,11-13,16-18H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride?
7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride has a molecular weight of 515.66 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-ethyl-5-(1H-inden-1-yl)pentyl]-2,7-dihydro-1H-cyclobuta[a]indene;zirconium(3+);dichloride is sourced from PubChem (CID 87675093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).