cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride

C37H50Cl2Zr-2 — CID 87464064

IUPACcyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C10H15.C6H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOJTMAFSEKMFKFR-UHFFFAOYSA-L
MW656.94 g/mol
LogP4.95
Rot. Bonds1

About cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride

cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride (PubChem CID 87464064) has the molecular formula C37H50Cl2Zr-2 and a molecular weight of 656.94 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride
PubChem CID87464064
Molecular FormulaC37H50Cl2Zr-2
Molecular Weight656.94 g/mol
Exact Mass654.23
IUPAC Namecyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C10H15.C6H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOJTMAFSEKMFKFR-UHFFFAOYSA-L
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.94
LogP ≤ 54.95
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+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride?
The IUPAC name of cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride (CID 87464064) is cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride?
The InChIKey is OJTMAFSEKMFKFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H15.C6H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7(2)10-6-8(3)5-9(10)4;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;6-8H,1-4H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride?
cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride has a molecular weight of 656.94 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87464064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).