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

C45H40Cl2F12Zr-2 — CID 87101399

IUPACbis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
SMILESCc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C17H6F12.C5H5.2ClH.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;;;/h9-13H,1-8H3;2-7H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYKSYRZQUUONJOE-UHFFFAOYSA-L
MW970.92 g/mol
LogP9.11
Rot. Bonds2

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

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (PubChem CID 87101399) has the molecular formula C45H40Cl2F12Zr-2 and a molecular weight of 970.92 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
PubChem CID87101399
Molecular FormulaC45H40Cl2F12Zr-2
Molecular Weight970.92 g/mol
Exact Mass968.14
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
SMILESCc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C17H6F12.C5H5.2ClH.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;;;/h9-13H,1-8H3;2-7H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYKSYRZQUUONJOE-UHFFFAOYSA-L
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.92
LogP ≤ 59.11
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[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (CID 87101399) is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
The InChIKey is YKSYRZQUUONJOE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C17H6F12.C5H5.2ClH.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;;;/h9-13H,1-8H3;2-7H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride has a molecular weight of 970.92 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87101399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).