3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride

C37H30Cl2F2Zr-2 — CID 87448478

IUPAC3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC1=CC(C)[C-]=C1.Fc1ccc(C(=[Zr+2])c2ccc(F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C13H8F2.C7H9.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-6-3-4-7(2)5-6;;;/h3-11H,1-2H2;1-8H;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySHOHRUBYGNNSPW-UHFFFAOYSA-L
MW674.77 g/mol
LogP4.03
Rot. Bonds4

About 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride

3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87448478) has the molecular formula C37H30Cl2F2Zr-2 and a molecular weight of 674.77 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride
PubChem CID87448478
Molecular FormulaC37H30Cl2F2Zr-2
Molecular Weight674.77 g/mol
Exact Mass672.08
IUPAC Name3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC1=CC(C)[C-]=C1.Fc1ccc(C(=[Zr+2])c2ccc(F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C13H8F2.C7H9.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-6-3-4-7(2)5-6;;;/h3-11H,1-2H2;1-8H;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySHOHRUBYGNNSPW-UHFFFAOYSA-L
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.77
LogP ≤ 54.03
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)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride (CID 87448478) is 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride is C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC1=CC(C)[C-]=C1.Fc1ccc(C(=[Zr+2])c2ccc(F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is SHOHRUBYGNNSPW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C13H8F2.C7H9.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-6-3-4-7(2)5-6;;;/h3-11H,1-2H2;1-8H;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride?
3,6-bis(ethenyl)-9H-fluoren-9-ide;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 674.77 g/mol, XLogP of 4.03, 4 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;bis(4-fluorophenyl)methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87448478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).