tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride

C32H44Cl2O2Si2Zr — CID 18314654

IUPACtert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride
SMILESCC(C)(C)[Si](C)(C)OC1[C-]=C(CCC2=[C-]C(O[Si](C)(C)C(C)(C)C)c3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C32H44O2Si2.2ClH.Zr/c1-31(2,3)35(7,8)33-29-21-23(25-15-11-13-17-27(25)29)19-20-24-22-30(28-18-14-12-16-26(24)28)34-36(9,10)32(4,5)6;;;/h11-18,29-30H,19-20H2,1-10H3;2*1H;/q-2;;;+4/p-2
InChIKeyREIINVHQUJRXAH-UHFFFAOYSA-L
MW679.00 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride

tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride (PubChem CID 18314654) has the molecular formula C32H44Cl2O2Si2Zr and a molecular weight of 679.00 g/mol. Its IUPAC name is tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Nametert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride
PubChem CID18314654
Molecular FormulaC32H44Cl2O2Si2Zr
Molecular Weight679.00 g/mol
Exact Mass676.13
IUPAC Nametert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride
SMILESCC(C)(C)[Si](C)(C)OC1[C-]=C(CCC2=[C-]C(O[Si](C)(C)C(C)(C)C)c3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C32H44O2Si2.2ClH.Zr/c1-31(2,3)35(7,8)33-29-21-23(25-15-11-13-17-27(25)29)19-20-24-22-30(28-18-14-12-16-26(24)28)34-36(9,10)32(4,5)6;;;/h11-18,29-30H,19-20H2,1-10H3;2*1H;/q-2;;;+4/p-2
InChIKeyREIINVHQUJRXAH-UHFFFAOYSA-L
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.00
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride?
The IUPAC name of tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride (CID 18314654) is tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride is CC(C)(C)[Si](C)(C)OC1[C-]=C(CCC2=[C-]C(O[Si](C)(C)C(C)(C)C)c3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride?
The InChIKey is REIINVHQUJRXAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H44O2Si2.2ClH.Zr/c1-31(2,3)35(7,8)33-29-21-23(25-15-11-13-17-27(25)29)19-20-24-22-30(28-18-14-12-16-26(24)28)34-36(9,10)32(4,5)6;;;/h11-18,29-30H,19-20H2,1-10H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride?
tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride has a molecular weight of 679.00 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-id-1-yl]oxy]-dimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 18314654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).