cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

C34H35Cl2F3Zr-2 — CID 158594172

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.FC(F)(F)c1cccc(C=[Zr+2])c1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C8H5F3.C5H5.2ClH.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;1-6-3-2-4-7(5-6)8(9,10)11;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFOEVUQKQJGMQKM-UHFFFAOYSA-L
MW662.78 g/mol
LogP3.47
Rot. Bonds1

About cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (PubChem CID 158594172) has the molecular formula C34H35Cl2F3Zr-2 and a molecular weight of 662.78 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
PubChem CID158594172
Molecular FormulaC34H35Cl2F3Zr-2
Molecular Weight662.78 g/mol
Exact Mass660.11
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.FC(F)(F)c1cccc(C=[Zr+2])c1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C8H5F3.C5H5.2ClH.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;1-6-3-2-4-7(5-6)8(9,10)11;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFOEVUQKQJGMQKM-UHFFFAOYSA-L
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 53.47
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 cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (CID 158594172) is cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.FC(F)(F)c1cccc(C=[Zr+2])c1.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?
The InChIKey is FOEVUQKQJGMQKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C8H5F3.C5H5.2ClH.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;1-6-3-2-4-7(5-6)8(9,10)11;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride has a molecular weight of 662.78 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is sourced from PubChem (CID 158594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).