bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C34H28Cl2F4SiZr-2 — CID 157120619

IUPACbis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C16H11F2.C2H6Si.2ClH.Zr/c2*1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17)9-14(18)8-12;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRIRFSLBHCPXZGG-UHFFFAOYSA-L
MW702.81 g/mol
LogP4.42
Rot. Bonds2

About bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 157120619) has the molecular formula C34H28Cl2F4SiZr-2 and a molecular weight of 702.81 g/mol. Its IUPAC name is bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID157120619
Molecular FormulaC34H28Cl2F4SiZr-2
Molecular Weight702.81 g/mol
Exact Mass700.03
IUPAC Namebis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C16H11F2.C2H6Si.2ClH.Zr/c2*1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17)9-14(18)8-12;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRIRFSLBHCPXZGG-UHFFFAOYSA-L
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 157120619) is bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.Cc1cc2c(-c3cc(F)cc(F)c3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is RIRFSLBHCPXZGG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H11F2.C2H6Si.2ClH.Zr/c2*1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17)9-14(18)8-12;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 702.81 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 157120619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).