bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

C36H66Cl2O2Si3Zr — CID 162298490

IUPACbis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
SMILESCC1CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC2C1[Si](C)(C)C1C(C)CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C34H60O2Si3.2CH3.2ClH.Zr/c1-23-21-27-25(17-15-19-29(27)35-38(11,12)33(3,4)5)31(23)37(9,10)32-24(2)22-28-26(32)18-16-20-30(28)36-39(13,14)34(6,7)8;;;;;/h15-20,23-28,31-32H,21-22H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyCVOTZLYTEYSVCQ-UHFFFAOYSA-L
MW777.31 g/mol
LogP13.21
Rot. Bonds6

About bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162298490) has the molecular formula C36H66Cl2O2Si3Zr and a molecular weight of 777.31 g/mol. Its IUPAC name is bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Namebis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
PubChem CID162298490
Molecular FormulaC36H66Cl2O2Si3Zr
Molecular Weight777.31 g/mol
Exact Mass774.28
IUPAC Namebis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
SMILESCC1CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC2C1[Si](C)(C)C1C(C)CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C34H60O2Si3.2CH3.2ClH.Zr/c1-23-21-27-25(17-15-19-29(27)35-38(11,12)33(3,4)5)31(23)37(9,10)32-24(2)22-28-26(32)18-16-20-30(28)36-39(13,14)34(6,7)8;;;;;/h15-20,23-28,31-32H,21-22H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyCVOTZLYTEYSVCQ-UHFFFAOYSA-L
XLogP13.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.31
LogP ≤ 513.21
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 bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?
The IUPAC name of bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (CID 162298490) is bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).
What is the SMILES notation for bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?
The canonical SMILES for bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is CC1CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC2C1[Si](C)(C)C1C(C)CC2C(O[Si](C)(C)C(C)(C)C)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?
The InChIKey is CVOTZLYTEYSVCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H60O2Si3.2CH3.2ClH.Zr/c1-23-21-27-25(17-15-19-29(27)35-38(11,12)33(3,4)5)31(23)37(9,10)32-24(2)22-28-26(32)18-16-20-30(28)36-39(13,14)34(6,7)8;;;;;/h15-20,23-28,31-32H,21-22H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?
bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 777.31 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162298490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).