bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride

C37H34Cl4Zr-2 — CID 87215680

IUPACbis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H8Cl2.C13H9.C11H17.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-8H;1-5,7-8H,9H2;7-9H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyJBKRKHOKLKETRY-UHFFFAOYSA-L
MW711.72 g/mol
LogP4.53
Rot. Bonds3

About bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215680) has the molecular formula C37H34Cl4Zr-2 and a molecular weight of 711.72 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87215680
Molecular FormulaC37H34Cl4Zr-2
Molecular Weight711.72 g/mol
Exact Mass708.05
IUPAC Namebis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H8Cl2.C13H9.C11H17.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-8H;1-5,7-8H,9H2;7-9H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyJBKRKHOKLKETRY-UHFFFAOYSA-L
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.72
LogP ≤ 54.53
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 bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (CID 87215680) is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is JBKRKHOKLKETRY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H8Cl2.C13H9.C11H17.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-8H;1-5,7-8H,9H2;7-9H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 711.72 g/mol, XLogP of 4.53, 3 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+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).