3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride

C32H36Cl2Zr-2 — CID 159968147

IUPAC3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C17H13.C9H13.C6H10.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h3-7,9-10H,1-2,11H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXBHYLUHMYAYGSL-UHFFFAOYSA-L
MW582.77 g/mol
LogP2.72
Rot. Bonds2

About 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride (PubChem CID 159968147) has the molecular formula C32H36Cl2Zr-2 and a molecular weight of 582.77 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride
PubChem CID159968147
Molecular FormulaC32H36Cl2Zr-2
Molecular Weight582.77 g/mol
Exact Mass580.13
IUPAC Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C17H13.C9H13.C6H10.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h3-7,9-10H,1-2,11H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXBHYLUHMYAYGSL-UHFFFAOYSA-L
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 52.72
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-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride (CID 159968147) is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride is C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride?
The InChIKey is XBHYLUHMYAYGSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C9H13.C6H10.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h3-7,9-10H,1-2,11H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride?
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride has a molecular weight of 582.77 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride is sourced from PubChem (CID 159968147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).