but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)

C42H72Cl2O2Si2Zr — CID 162277151

IUPACbut-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)
SMILESC=CCC[Si](OC1CC2C=CC=CC2C1CCC1C(O[Si](CCC=C)(C(C)C)C(C)C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C40H66O2Si2.2CH3.2ClH.Zr/c1-11-13-25-43(29(3)4,30(5)6)41-39-27-33-19-15-17-21-35(33)37(39)23-24-38-36-22-18-16-20-34(36)28-40(38)42-44(31(7)8,32(9)10)26-14-12-2;;;;;/h11-12,15-22,29-40H,1-2,13-14,23-28H2,3-10H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyLEXBUOCSJXHKDJ-UHFFFAOYSA-L
MW827.34 g/mol
LogP14.25
Rot. Bonds17

About but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)

but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+) (PubChem CID 162277151) has the molecular formula C42H72Cl2O2Si2Zr and a molecular weight of 827.34 g/mol. Its IUPAC name is but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Namebut-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)
PubChem CID162277151
Molecular FormulaC42H72Cl2O2Si2Zr
Molecular Weight827.34 g/mol
Exact Mass824.35
IUPAC Namebut-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)
SMILESC=CCC[Si](OC1CC2C=CC=CC2C1CCC1C(O[Si](CCC=C)(C(C)C)C(C)C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C40H66O2Si2.2CH3.2ClH.Zr/c1-11-13-25-43(29(3)4,30(5)6)41-39-27-33-19-15-17-21-35(33)37(39)23-24-38-36-22-18-16-20-34(36)28-40(38)42-44(31(7)8,32(9)10)26-14-12-2;;;;;/h11-12,15-22,29-40H,1-2,13-14,23-28H2,3-10H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyLEXBUOCSJXHKDJ-UHFFFAOYSA-L
XLogP14.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.34
LogP ≤ 514.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)?
The IUPAC name of but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+) (CID 162277151) is but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+).
What is the SMILES notation for but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)?
The canonical SMILES for but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+) is C=CCC[Si](OC1CC2C=CC=CC2C1CCC1C(O[Si](CCC=C)(C(C)C)C(C)C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)?
The InChIKey is LEXBUOCSJXHKDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H66O2Si2.2CH3.2ClH.Zr/c1-11-13-25-43(29(3)4,30(5)6)41-39-27-33-19-15-17-21-35(33)37(39)23-24-38-36-22-18-16-20-34(36)28-40(38)42-44(31(7)8,32(9)10)26-14-12-2;;;;;/h11-12,15-22,29-40H,1-2,13-14,23-28H2,3-10H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+)?
but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+) has a molecular weight of 827.34 g/mol, XLogP of 14.25, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162277151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).