cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride

C41H42Cl2F6Zr-4 — CID 87775230

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C7H4F3.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyGXGYYKBYYDLBRR-UHFFFAOYSA-N
MW810.90 g/mol
LogP12.78
Rot. Bonds

About cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride (PubChem CID 87775230) has the molecular formula C41H42Cl2F6Zr-4 and a molecular weight of 810.90 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride
PubChem CID87775230
Molecular FormulaC41H42Cl2F6Zr-4
Molecular Weight810.90 g/mol
Exact Mass808.16
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C7H4F3.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyGXGYYKBYYDLBRR-UHFFFAOYSA-N
XLogP12.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 512.78
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;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride (CID 87775230) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride?
The InChIKey is GXGYYKBYYDLBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C7H4F3.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride has a molecular weight of 810.90 g/mol, XLogP of 12.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(trifluoromethylbenzene);dihydrochloride is sourced from PubChem (CID 87775230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).