bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride

C53H44Cl4F6Zr-2 — CID 87249174

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C33H31Cl2.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(34)12-8-20)15-23-17-29(21-9-13-25(35)14-10-21)31(19-27(23)26)33(4,5)6;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-4-5-3-1;;;/h7-19H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWSIRUJAZKPKJJX-UHFFFAOYSA-L
MW1027.96 g/mol
LogP11.10
Rot. Bonds4

About bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride (PubChem CID 87249174) has the molecular formula C53H44Cl4F6Zr-2 and a molecular weight of 1027.96 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride
PubChem CID87249174
Molecular FormulaC53H44Cl4F6Zr-2
Molecular Weight1027.96 g/mol
Exact Mass1024.12
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C33H31Cl2.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(34)12-8-20)15-23-17-29(21-9-13-25(35)14-10-21)31(19-27(23)26)33(4,5)6;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-4-5-3-1;;;/h7-19H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWSIRUJAZKPKJJX-UHFFFAOYSA-L
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.96
LogP ≤ 511.10
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+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride (CID 87249174) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride is CC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride?
The InChIKey is WSIRUJAZKPKJJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H31Cl2.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(34)12-8-20)15-23-17-29(21-9-13-25(35)14-10-21)31(19-27(23)26)33(4,5)6;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-4-5-3-1;;;/h7-19H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride has a molecular weight of 1027.96 g/mol, XLogP of 11.10, 4 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+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87249174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).