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

C51H58Cl2F6Zr-2 — CID 87215787

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
SMILESCCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C15H8F6.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9-13H,1-8H3;1-8H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXQOHZNLACQVLQI-UHFFFAOYSA-L
MW947.14 g/mol
LogP9.91
Rot. Bonds5

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

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215787) has the molecular formula C51H58Cl2F6Zr-2 and a molecular weight of 947.14 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
PubChem CID87215787
Molecular FormulaC51H58Cl2F6Zr-2
Molecular Weight947.14 g/mol
Exact Mass944.29
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
SMILESCCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C15H8F6.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9-13H,1-8H3;1-8H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXQOHZNLACQVLQI-UHFFFAOYSA-L
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.14
LogP ≤ 59.91
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+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (CID 87215787) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.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+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The InChIKey is XQOHZNLACQVLQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C15H8F6.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9-13H,1-8H3;1-8H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride has a molecular weight of 947.14 g/mol, XLogP of 9.91, 5 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+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).