bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)

C22H22Cl2F12Zr — CID 171392890

IUPACbis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F
InChIInChI=1S/2C11H11F6.2ClH.Zr/c2*12-10(13,14)6-4-8-2-1-3-9(8)5-7-11(15,16)17;;;/h2*1-3H,4-7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyOJVSBHBNGJONEW-UHFFFAOYSA-L
MW676.52 g/mol
LogP10.17
Rot. Bonds8

About bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)

bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) (PubChem CID 171392890) has the molecular formula C22H22Cl2F12Zr and a molecular weight of 676.52 g/mol. Its IUPAC name is bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+).

Molecular Properties

Compound Namebis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)
PubChem CID171392890
Molecular FormulaC22H22Cl2F12Zr
Molecular Weight676.52 g/mol
Exact Mass674.00
IUPAC Namebis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F
InChIInChI=1S/2C11H11F6.2ClH.Zr/c2*12-10(13,14)6-4-8-2-1-3-9(8)5-7-11(15,16)17;;;/h2*1-3H,4-7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyOJVSBHBNGJONEW-UHFFFAOYSA-L
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.52
LogP ≤ 510.17
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(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?
The IUPAC name of bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) (CID 171392890) is bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+).
What is the SMILES notation for bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?
The canonical SMILES for bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) is Cl[Zr+2]Cl.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.
What is the InChIKey of bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?
The InChIKey is OJVSBHBNGJONEW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H11F6.2ClH.Zr/c2*12-10(13,14)6-4-8-2-1-3-9(8)5-7-11(15,16)17;;;/h2*1-3H,4-7H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?
bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) has a molecular weight of 676.52 g/mol, XLogP of 10.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) is sourced from PubChem (CID 171392890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).