3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride

C37H48Cl2Zr-2 — CID 87449931

IUPAC3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C11H17.C9H18.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-5-9-6-7-10(8-9)11(2,3)4;1-3-5-7-9-8-6-4-2;;;/h3-11H,1-2H2;7-9H,5H2,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUUZGTRUVRPUBGB-UHFFFAOYSA-L
MW654.92 g/mol
LogP5.45
Rot. Bonds9

About 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride

3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride (PubChem CID 87449931) has the molecular formula C37H48Cl2Zr-2 and a molecular weight of 654.92 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride
PubChem CID87449931
Molecular FormulaC37H48Cl2Zr-2
Molecular Weight654.92 g/mol
Exact Mass652.22
IUPAC Name3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C11H17.C9H18.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-5-9-6-7-10(8-9)11(2,3)4;1-3-5-7-9-8-6-4-2;;;/h3-11H,1-2H2;7-9H,5H2,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUUZGTRUVRPUBGB-UHFFFAOYSA-L
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 55.45
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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Related Compounds

3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
CID 87448410
3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
CID 87447454
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 87449287
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87787566
5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride
CID 87215050
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87215843
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87215858
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87448809
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87215347
2-tert-butyl-5-propylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215845
CID 87447960
CID 87447960
bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene
CID 173160715

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride (CID 87449931) is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride is C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-].
What is the InChIKey of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride?
The InChIKey is UUZGTRUVRPUBGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C11H17.C9H18.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-5-9-6-7-10(8-9)11(2,3)4;1-3-5-7-9-8-6-4-2;;;/h3-11H,1-2H2;7-9H,5H2,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride?
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride has a molecular weight of 654.92 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).