bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane

C49H90Cl2O2Si3Zr — CID 162270925

IUPACbis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane
SMILESC.C=CCCCC[Si](OC1=CC=CC2C1CC(C)C2[Si](C)(C)C1C(C)CC2C(O[Si](CCCCC=C)(C(C)C)C(C)C)=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C46H80O2Si3.CH4.2CH3.2ClH.Zr/c1-15-17-19-21-29-50(33(3)4,34(5)6)47-43-27-23-25-39-41(43)31-37(11)45(39)49(13,14)46-38(12)32-42-40(46)26-24-28-44(42)48-51(35(7)8,36(9)10)30-22-20-18-16-2;;;;;;/h15-16,23-28,33-42,45-46H,1-2,17-22,29-32H2,3-14H3;1H4;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyGKZMUIOLWCGBOA-UHFFFAOYSA-L
MW957.64 g/mol
LogP18.08
Rot. Bonds20

About bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane

bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane (PubChem CID 162270925) has the molecular formula C49H90Cl2O2Si3Zr and a molecular weight of 957.64 g/mol. Its IUPAC name is bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane.

Molecular Properties

Compound Namebis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane
PubChem CID162270925
Molecular FormulaC49H90Cl2O2Si3Zr
Molecular Weight957.64 g/mol
Exact Mass954.47
IUPAC Namebis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane
SMILESC.C=CCCCC[Si](OC1=CC=CC2C1CC(C)C2[Si](C)(C)C1C(C)CC2C(O[Si](CCCCC=C)(C(C)C)C(C)C)=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C46H80O2Si3.CH4.2CH3.2ClH.Zr/c1-15-17-19-21-29-50(33(3)4,34(5)6)47-43-27-23-25-39-41(43)31-37(11)45(39)49(13,14)46-38(12)32-42-40(46)26-24-28-44(42)48-51(35(7)8,36(9)10)30-22-20-18-16-2;;;;;;/h15-16,23-28,33-42,45-46H,1-2,17-22,29-32H2,3-14H3;1H4;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyGKZMUIOLWCGBOA-UHFFFAOYSA-L
XLogP18.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.64
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane?
The IUPAC name of bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane (CID 162270925) is bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane.
What is the SMILES notation for bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane?
The canonical SMILES for bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane is C.C=CCCCC[Si](OC1=CC=CC2C1CC(C)C2[Si](C)(C)C1C(C)CC2C(O[Si](CCCCC=C)(C(C)C)C(C)C)=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane?
The InChIKey is GKZMUIOLWCGBOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H80O2Si3.CH4.2CH3.2ClH.Zr/c1-15-17-19-21-29-50(33(3)4,34(5)6)47-43-27-23-25-39-41(43)31-37(11)45(39)49(13,14)46-38(12)32-42-40(46)26-24-28-44(42)48-51(35(7)8,36(9)10)30-22-20-18-16-2;;;;;;/h15-16,23-28,33-42,45-46H,1-2,17-22,29-32H2,3-14H3;1H4;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane?
bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane has a molecular weight of 957.64 g/mol, XLogP of 18.08, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[hex-5-enyl-di(propan-2-yl)silyl]oxy-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+);methane is sourced from PubChem (CID 162270925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).