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

C35H20Cl2F12Zr — CID 12010630

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)
SMILESC[c-]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc21.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6.C17H9F6.2ClH.Zr/c1-10-15-5-3-2-4-11(15)8-16(10)12-6-13(17(19,20)21)9-14(7-12)18(22,23)24;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;;;/h2-9H,1H3;1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyTXIBRKBXXVFXDT-UHFFFAOYSA-L
MW830.65 g/mol
LogP14.21
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+) (PubChem CID 12010630) has the molecular formula C35H20Cl2F12Zr and a molecular weight of 830.65 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+).

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)
PubChem CID12010630
Molecular FormulaC35H20Cl2F12Zr
Molecular Weight830.65 g/mol
Exact Mass827.98
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)
SMILESC[c-]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc21.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6.C17H9F6.2ClH.Zr/c1-10-15-5-3-2-4-11(15)8-16(10)12-6-13(17(19,20)21)9-14(7-12)18(22,23)24;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;;;/h2-9H,1H3;1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyTXIBRKBXXVFXDT-UHFFFAOYSA-L
XLogP14.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.65
LogP ≤ 514.21
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+) (CID 12010630) is 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+).
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+) is C[c-]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc21.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)?
The InChIKey is TXIBRKBXXVFXDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H11F6.C17H9F6.2ClH.Zr/c1-10-15-5-3-2-4-11(15)8-16(10)12-6-13(17(19,20)21)9-14(7-12)18(22,23)24;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;;;/h2-9H,1H3;1-9H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)?
2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+) has a molecular weight of 830.65 g/mol, XLogP of 14.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+) is sourced from PubChem (CID 12010630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).