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

C53H46Cl4F6Zr — CID 89123920

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1
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
InChIKeyWSIRUJAZKPKJJX-UHFFFAOYSA-N
MW1029.97 g/mol
LogP17.94
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;dihydrochloride

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride (PubChem CID 89123920) has the molecular formula C53H46Cl4F6Zr and a molecular weight of 1029.97 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;dihydrochloride.

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;dihydrochloride
PubChem CID89123920
Molecular FormulaC53H46Cl4F6Zr
Molecular Weight1029.97 g/mol
Exact Mass1026.13
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1
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
InChIKeyWSIRUJAZKPKJJX-UHFFFAOYSA-N
XLogP17.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.97
LogP ≤ 517.94
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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Related Compounds

4''-Butyl-4'-(4-chlorophenyl)-3-methyl-3'-phenyl-5',6'-bis(4-(trifluoromethyl)phenyl)-1,1':2',1''-terphenyl
CID 86341904
2,2-Bis(4-chlorophenyl)-3,3-bis(4-fluorophenyl)tetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaene
CID 102433969
(1R,3S)-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-5,7-dimethyl-3-(trifluoromethyl)-1,2-dihydroindene
CID 139192185
2-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-9,9-dimethylfluorene
CID 162406460
1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride
CID 18406165
2-Chloro-7-[4-[7-chloro-9,9-bis(2-ethylhexyl)fluoren-2-yl]-2,3,5,6-tetrafluorophenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 21885612
9-[[2,7-Bis[3,5-bis(4-tert-butylphenyl)phenyl]-9-(trifluoromethyl)fluoren-9-yl]methyl]-2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-9-(trifluoromethyl)fluorene
CID 57626594
2-Chloro-7-[4-(7-chloro-9,9-dimethylfluoren-2-yl)-2,3,5,6-tetrafluorophenyl]-9,9-dimethylfluorene
CID 58743141
2-[(9Z)-9-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-7-phenylfluoren-2-yl]-9,9-dioctyl-7-phenylfluorene
CID 58969152
3,9,9-Trimethyl-7-[2-(trifluoromethyl)phenyl]-2-[3,9,9-trimethyl-7-[2-(trifluoromethyl)phenyl]fluoren-2-yl]fluorene
CID 59782329
Cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
CID 87101391
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
CID 87101393

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;dihydrochloride?
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;dihydrochloride (CID 89123920) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[C-]1=CC=CC1.
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;dihydrochloride?
The InChIKey is WSIRUJAZKPKJJX-UHFFFAOYSA-N. 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.
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;dihydrochloride?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride has a molecular weight of 1029.97 g/mol, XLogP of 17.94, 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;dihydrochloride is sourced from PubChem (CID 89123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).