5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride

C34H38Cl2Zr-2 — CID 87215347

IUPAC5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CCCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H21.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-8-6-4-3-5-7-8;;;/h1-9H;9-11H,5-7H2,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUXNOZPGSMDBYQL-UHFFFAOYSA-L
MW608.81 g/mol
LogP3.63
Rot. Bonds4

About 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride

5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 87215347) has the molecular formula C34H38Cl2Zr-2 and a molecular weight of 608.81 g/mol. Its IUPAC name is 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
PubChem CID87215347
Molecular FormulaC34H38Cl2Zr-2
Molecular Weight608.81 g/mol
Exact Mass606.14
IUPAC Name5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CCCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H21.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-8-6-4-3-5-7-8;;;/h1-9H;9-11H,5-7H2,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUXNOZPGSMDBYQL-UHFFFAOYSA-L
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride (CID 87215347) is 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.CCCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
The InChIKey is UXNOZPGSMDBYQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H21.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-8-6-4-3-5-7-8;;;/h1-9H;9-11H,5-7H2,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 608.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87215347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).