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

C46H45Cl2F3Zr-2 — CID 87101391

IUPACcyclopenta-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
SMILESCc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc3ccccc23)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C18H11F3.C5H5.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;19-18(20,21)16-9-3-5-13(12-16)11-15-8-4-7-14-6-1-2-10-17(14)15;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-10,12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXXGXSZOKHONJCY-UHFFFAOYSA-L
MW816.99 g/mol
LogP6.56
Rot. Bonds2

About 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

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 (PubChem CID 87101391) has the molecular formula C46H45Cl2F3Zr-2 and a molecular weight of 816.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopenta-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
PubChem CID87101391
Molecular FormulaC46H45Cl2F3Zr-2
Molecular Weight816.99 g/mol
Exact Mass814.19
IUPAC Namecyclopenta-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
SMILESCc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc3ccccc23)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C18H11F3.C5H5.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;19-18(20,21)16-9-3-5-13(12-16)11-15-8-4-7-14-6-1-2-10-17(14)15;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-10,12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXXGXSZOKHONJCY-UHFFFAOYSA-L
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 56.56
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-2,7-dimethyl-1,9-dihydrofluoren-1-ide;[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc3ccccc23)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is XXGXSZOKHONJCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C18H11F3.C5H5.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;19-18(20,21)16-9-3-5-13(12-16)11-15-8-4-7-14-6-1-2-10-17(14)15;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-10,12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 816.99 g/mol, XLogP of 6.56, 2 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-2,7-dimethyl-1,9-dihydrofluoren-1-ide;[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride is sourced from PubChem (CID 87101391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).