3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride

C43H38Cl2F6Zr-2 — CID 87448410

IUPAC3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C15H8F6.C11H17.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-11H,1-2H2;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZXEPIUCPYUKYNQ-UHFFFAOYSA-L
MW830.89 g/mol
LogP7.20
Rot. Bonds5

About 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride

3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride (PubChem CID 87448410) has the molecular formula C43H38Cl2F6Zr-2 and a molecular weight of 830.89 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
PubChem CID87448410
Molecular FormulaC43H38Cl2F6Zr-2
Molecular Weight830.89 g/mol
Exact Mass828.13
IUPAC Name3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C15H8F6.C11H17.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-11H,1-2H2;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZXEPIUCPYUKYNQ-UHFFFAOYSA-L
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 57.20
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-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 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) is 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride is C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?
The InChIKey is ZXEPIUCPYUKYNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C15H8F6.C11H17.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-11H,1-2H2;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?
3,6-bis(ethenyl)-9H-fluoren-9-ide;bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride has a molecular weight of 830.89 g/mol, XLogP of 7.20, 5 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-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87448410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).