Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C₃₉H₃₈Cl₄Zr-2 — CID 87215510

About Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215510) has the molecular formula C₃₉H₃₈Cl₄Zr-2 and a molecular weight of 739.77 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87215510
• Molecular Formula: C₃₉H₃₈Cl₄Zr-2
• Molecular Weight: 739.77 g/mol
• Exact Mass: 736.08
• IUPAC Name: bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C15H13.C13H8Cl2.C11H17.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-7H,9H2,1-2H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: XHPYZRCYFKEOKO-UHFFFAOYSA-L
• XLogP: 5.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.77
LogP ≤ 5	5.15
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(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215510) is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].

What is the InChIKey of Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is XHPYZRCYFKEOKO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H8Cl2.C11H17.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-7H,9H2,1-2H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 739.77 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87215510 — identifiers, structure, computed properties (public domain)

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