dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C29H38Cl2SiZr — CID 90234619

IUPACdimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)c1[cH-]c2ccccc2c1-c1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl
InChIInChI=1S/C18H17.C9H13.C2H6Si.2ClH.Zr/c1-13(2)17-12-15-10-6-7-11-16(15)18(17)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-13H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeySFPAEVLFUUBDPJ-UHFFFAOYSA-N
MW576.84 g/mol
LogP9.70
Rot. Bonds2

About dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 90234619) has the molecular formula C29H38Cl2SiZr and a molecular weight of 576.84 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID90234619
Molecular FormulaC29H38Cl2SiZr
Molecular Weight576.84 g/mol
Exact Mass574.12
IUPAC Namedimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)c1[cH-]c2ccccc2c1-c1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl
InChIInChI=1S/C18H17.C9H13.C2H6Si.2ClH.Zr/c1-13(2)17-12-15-10-6-7-11-16(15)18(17)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-13H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeySFPAEVLFUUBDPJ-UHFFFAOYSA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 59.70
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 dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 90234619) is dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is CC(C)c1[cH-]c2ccccc2c1-c1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.
What is the InChIKey of dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is SFPAEVLFUUBDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17.C9H13.C2H6Si.2ClH.Zr/c1-13(2)17-12-15-10-6-7-11-16(15)18(17)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-13H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 576.84 g/mol, XLogP of 9.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 90234619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).