cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

C29H34Cl2Zr-2 — CID 87464193

IUPACcyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h1-9H;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWSUKBCNBZBHNCJ-UHFFFAOYSA-L
MW544.72 g/mol
LogP2.36
Rot. Bonds1

About cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87464193) has the molecular formula C29H34Cl2Zr-2 and a molecular weight of 544.72 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
PubChem CID87464193
Molecular FormulaC29H34Cl2Zr-2
Molecular Weight544.72 g/mol
Exact Mass542.11
IUPAC Namecyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h1-9H;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWSUKBCNBZBHNCJ-UHFFFAOYSA-L
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.36
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 cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87464193) is cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is WSUKBCNBZBHNCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H15.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h1-9H;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 544.72 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).