3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

C35H48Cl2Zr-2 — CID 87763388

IUPAC3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)=[Zr+2].CCCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C11H17.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-4-9-11(2,3)10-7-5-6-8-10;1-3-2;;;/h7-13H,1-6H3;7-8H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHFWLCKPVPJLRQI-UHFFFAOYSA-L
MW630.90 g/mol
LogP4.56
Rot. Bonds3

About 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87763388) has the molecular formula C35H48Cl2Zr-2 and a molecular weight of 630.90 g/mol. Its IUPAC name is 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87763388
Molecular FormulaC35H48Cl2Zr-2
Molecular Weight630.90 g/mol
Exact Mass628.22
IUPAC Name3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)=[Zr+2].CCCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C11H17.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-4-9-11(2,3)10-7-5-6-8-10;1-3-2;;;/h7-13H,1-6H3;7-8H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHFWLCKPVPJLRQI-UHFFFAOYSA-L
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.90
LogP ≤ 54.56
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 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (CID 87763388) is 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)=[Zr+2].CCCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].
What is the InChIKey of 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is HFWLCKPVPJLRQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H17.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-4-9-11(2,3)10-7-5-6-8-10;1-3-2;;;/h7-13H,1-6H3;7-8H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 630.90 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9H-fluoren-9-ide;2-(2-methylpentan-2-yl)cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87763388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).