bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

C46H50Cl2F6SiZr-2 — CID 87466494

IUPACbis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H8F6.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-6,8-9H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWQRWGRPMGBVWLK-UHFFFAOYSA-L
MW907.11 g/mol
LogP7.69
Rot. Bonds3

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (PubChem CID 87466494) has the molecular formula C46H50Cl2F6SiZr-2 and a molecular weight of 907.11 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
PubChem CID87466494
Molecular FormulaC46H50Cl2F6SiZr-2
Molecular Weight907.11 g/mol
Exact Mass904.20
IUPAC Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H8F6.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-6,8-9H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWQRWGRPMGBVWLK-UHFFFAOYSA-L
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (CID 87466494) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The InChIKey is WQRWGRPMGBVWLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H8F6.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-6,8-9H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride has a molecular weight of 907.11 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is sourced from PubChem (CID 87466494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).