bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)

C34H18Cl2F12Zr — CID 12010624

IUPACbis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1
InChIInChI=1S/2C17H9F6.2ClH.Zr/c2*18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h2*1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyAJIZPBUPVDYYJU-UHFFFAOYSA-L
MW816.62 g/mol
LogP13.90
Rot. Bonds2

About bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)

bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+) (PubChem CID 12010624) has the molecular formula C34H18Cl2F12Zr and a molecular weight of 816.62 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+).

Molecular Properties

Compound Namebis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)
PubChem CID12010624
Molecular FormulaC34H18Cl2F12Zr
Molecular Weight816.62 g/mol
Exact Mass813.96
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1
InChIInChI=1S/2C17H9F6.2ClH.Zr/c2*18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h2*1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyAJIZPBUPVDYYJU-UHFFFAOYSA-L
XLogP13.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.62
LogP ≤ 513.90
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(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)?
The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+) (CID 12010624) is bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+).
What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)?
The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+) is Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)?
The InChIKey is AJIZPBUPVDYYJU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H9F6.2ClH.Zr/c2*18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h2*1-9H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+)?
bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+) has a molecular weight of 816.62 g/mol, XLogP of 13.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);dichlorozirconium(2+) is sourced from PubChem (CID 12010624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).