2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)

C22H16F6O6S2Zr — CID 21226342

IUPAC2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+4].c1ccc2[cH-]c(CCc3cc4ccccc4[cH-]3)cc2c1
InChIInChI=1S/C20H16.2CHF3O3S.Zr/c1-2-6-18-12-15(11-17(18)5-1)9-10-16-13-19-7-3-4-8-20(19)14-16;2*2-1(3,4)8(5,6)7;/h1-8,11-14H,9-10H2;2*(H,5,6,7);/q-2;;;+4/p-2
InChIKeyGXGZOOVTNOCZHD-UHFFFAOYSA-L
MW645.71 g/mol
LogP5.32
Rot. Bonds3

About 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)

2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+) (PubChem CID 21226342) has the molecular formula C22H16F6O6S2Zr and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+).

Molecular Properties

Compound Name2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)
PubChem CID21226342
Molecular FormulaC22H16F6O6S2Zr
Molecular Weight645.71 g/mol
Exact Mass643.93
IUPAC Name2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+4].c1ccc2[cH-]c(CCc3cc4ccccc4[cH-]3)cc2c1
InChIInChI=1S/C20H16.2CHF3O3S.Zr/c1-2-6-18-12-15(11-17(18)5-1)9-10-16-13-19-7-3-4-8-20(19)14-16;2*2-1(3,4)8(5,6)7;/h1-8,11-14H,9-10H2;2*(H,5,6,7);/q-2;;;+4/p-2
InChIKeyGXGZOOVTNOCZHD-UHFFFAOYSA-L
XLogP5.32
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)?
The IUPAC name of 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+) (CID 21226342) is 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+).
What is the SMILES notation for 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)?
The canonical SMILES for 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+4].c1ccc2[cH-]c(CCc3cc4ccccc4[cH-]3)cc2c1.
What is the InChIKey of 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)?
The InChIKey is GXGZOOVTNOCZHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16.2CHF3O3S.Zr/c1-2-6-18-12-15(11-17(18)5-1)9-10-16-13-19-7-3-4-8-20(19)14-16;2*2-1(3,4)8(5,6)7;/h1-8,11-14H,9-10H2;2*(H,5,6,7);/q-2;;;+4/p-2.
What are the key properties of 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+)?
2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+) has a molecular weight of 645.71 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;bis(trifluoromethanesulfonate);zirconium(4+) is sourced from PubChem (CID 21226342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).