bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C43H40Cl2F12Zr-4 — CID 87774413

IUPACbis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C8H3F6.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*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-4H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyCKBZEWUUMRSZFK-UHFFFAOYSA-N
MW946.90 g/mol
LogP14.82
Rot. Bonds

About bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87774413) has the molecular formula C43H40Cl2F12Zr-4 and a molecular weight of 946.90 g/mol. Its IUPAC name is bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87774413
Molecular FormulaC43H40Cl2F12Zr-4
Molecular Weight946.90 g/mol
Exact Mass944.14
IUPAC Namebis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C8H3F6.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*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-4H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyCKBZEWUUMRSZFK-UHFFFAOYSA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.90
LogP ≤ 514.82
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(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87774413) is bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[C-]1=CC=CC1.
What is the InChIKey of bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is CKBZEWUUMRSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C8H3F6.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*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-4H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 946.90 g/mol, XLogP of 14.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87774413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).