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

C53H48Cl2F6Zr — CID 87161655

IUPACbis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h7-21H,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeySXFGHTMTSJCZQR-UHFFFAOYSA-N
MW961.08 g/mol
LogP16.63
Rot. Bonds4

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

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride (PubChem CID 87161655) has the molecular formula C53H48Cl2F6Zr and a molecular weight of 961.08 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
PubChem CID87161655
Molecular FormulaC53H48Cl2F6Zr
Molecular Weight961.08 g/mol
Exact Mass958.21
IUPAC Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h7-21H,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeySXFGHTMTSJCZQR-UHFFFAOYSA-N
XLogP16.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.08
LogP ≤ 516.63
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-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride (CID 87161655) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride is CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Cl.Cl.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1.
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?
The InChIKey is SXFGHTMTSJCZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C15H8F6.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h7-21H,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride has a molecular weight of 961.08 g/mol, XLogP of 16.63, 4 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+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride is sourced from PubChem (CID 87161655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).