bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride

C52H44Cl2F6Zr-2 — CID 87215230

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride
SMILESCCCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].c1ccc(-c2ccc3c(c2)[cH-]c2cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C25H17.C15H8F6.C12H19.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h1-17H;1-8H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLLNCOAAIZHRVMW-UHFFFAOYSA-L
MW945.04 g/mol
LogP9.64
Rot. Bonds6

About bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215230) has the molecular formula C52H44Cl2F6Zr-2 and a molecular weight of 945.04 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride
PubChem CID87215230
Molecular FormulaC52H44Cl2F6Zr-2
Molecular Weight945.04 g/mol
Exact Mass942.18
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride
SMILESCCCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].c1ccc(-c2ccc3c(c2)[cH-]c2cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C25H17.C15H8F6.C12H19.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h1-17H;1-8H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLLNCOAAIZHRVMW-UHFFFAOYSA-L
XLogP9.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 59.64
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 bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride (CID 87215230) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride is CCCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].c1ccc(-c2ccc3c(c2)[cH-]c2cc(-c4ccccc4)ccc23)cc1.
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The InChIKey is LLNCOAAIZHRVMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H17.C15H8F6.C12H19.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h1-17H;1-8H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride has a molecular weight of 945.04 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).