bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C40H40Cl4Zr-2 — CID 159547236

About bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159547236) has the molecular formula C40H40Cl4Zr-2 and a molecular weight of 753.80 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 159547236
• Molecular Formula: C40H40Cl4Zr-2
• Molecular Weight: 753.80 g/mol
• Exact Mass: 750.09
• IUPAC Name: bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C15H13.C13H8Cl2.C12H19.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h3-7H,9H2,1-2H3;1-8H;7-9H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: AXQITRXDFWNQEL-UHFFFAOYSA-L
• XLogP: 5.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 159547236) is bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is CCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is AXQITRXDFWNQEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H8Cl2.C12H19.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h3-7H,9H2,1-2H3;1-8H;7-9H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 753.80 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159547236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).