bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride

C58H56Cl2F6Zr-2 — CID 87215675

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride
SMILESCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C15H8F6.C12H19.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;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;;;/h7-17H,1-6H3;1-8H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLWKLAMUEZNJVSJ-UHFFFAOYSA-L
MW1029.20 g/mol
LogP11.49
Rot. Bonds6

About bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride (PubChem CID 87215675) has the molecular formula C58H56Cl2F6Zr-2 and a molecular weight of 1029.20 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride
PubChem CID87215675
Molecular FormulaC58H56Cl2F6Zr-2
Molecular Weight1029.20 g/mol
Exact Mass1026.27
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride
SMILESCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C15H8F6.C12H19.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;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;;;/h7-17H,1-6H3;1-8H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLWKLAMUEZNJVSJ-UHFFFAOYSA-L
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.20
LogP ≤ 511.49
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+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride (CID 87215675) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride is CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride?
The InChIKey is LWKLAMUEZNJVSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C15H8F6.C12H19.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;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;;;/h7-17H,1-6H3;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+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride has a molecular weight of 1029.20 g/mol, XLogP of 11.49, 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+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87215675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).