About bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride
bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride (PubChem CID 175871726) has the molecular formula C48H42Cl4O2Zr-2
and a molecular weight of 883.90 g/mol. Its IUPAC name is bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride |
|---|
| PubChem CID | 175871726 |
|---|
| Molecular Formula | C48H42Cl4O2Zr-2 |
|---|
| Molecular Weight | 883.90 g/mol |
|---|
| Exact Mass | 880.10 |
|---|
| IUPAC Name | bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride |
|---|
| SMILES | Cc1ccc(-c2cc3c(-c4ccc(Cl)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(Cl)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=C1CCC1 |
|---|
| InChI | InChI=1S/2C22H18ClO.C4H6.2ClH.Zr/c2*1-13-10-17-11-18(21-9-4-14(2)24-21)12-20(17)22(15(13)3)16-5-7-19(23)8-6-16;1-2-4-3-1;;;/h2*4-12H,1-3H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2 |
|---|
| InChIKey | KLLGHBCGWYWUGA-UHFFFAOYSA-L |
|---|
| XLogP | 9.03 |
|---|
| TPSA | 26.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 883.90 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);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 bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride (CID 175871726) is bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride is Cc1ccc(-c2cc3c(-c4ccc(Cl)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(Cl)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=C1CCC1.
What is the InChIKey of bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride?
The InChIKey is KLLGHBCGWYWUGA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H18ClO.C4H6.2ClH.Zr/c2*1-13-10-17-11-18(21-9-4-14(2)24-21)12-20(17)22(15(13)3)16-5-7-19(23)8-6-16;1-2-4-3-1;;;/h2*4-12H,1-3H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride?
bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride has a molecular weight of 883.90 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride is sourced from PubChem (CID 175871726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).