bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)

C40H70Cl2O2Si2Zr — CID 162277150

IUPACbis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)
SMILESC=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.C=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/2C19H32OSi.2CH3.2ClH.Zr/c2*1-6-7-12-21(15(2)3,16(4)5)20-19-13-17-10-8-9-11-18(17)14-19;;;;;/h2*6,8-11,15-19H,1,7,12-14H2,2-5H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyOWWCDKACECEQMS-UHFFFAOYSA-L
MW801.30 g/mol
LogP14.01
Rot. Bonds14

About bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)

bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+) (PubChem CID 162277150) has the molecular formula C40H70Cl2O2Si2Zr and a molecular weight of 801.30 g/mol. Its IUPAC name is bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Namebis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)
PubChem CID162277150
Molecular FormulaC40H70Cl2O2Si2Zr
Molecular Weight801.30 g/mol
Exact Mass798.33
IUPAC Namebis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)
SMILESC=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.C=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/2C19H32OSi.2CH3.2ClH.Zr/c2*1-6-7-12-21(15(2)3,16(4)5)20-19-13-17-10-8-9-11-18(17)14-19;;;;;/h2*6,8-11,15-19H,1,7,12-14H2,2-5H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyOWWCDKACECEQMS-UHFFFAOYSA-L
XLogP14.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.30
LogP ≤ 514.01
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 bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)?
The IUPAC name of bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+) (CID 162277150) is bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+).
What is the SMILES notation for bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)?
The canonical SMILES for bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+) is C=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.C=CCC[Si](OC1CC2C=CC=CC2C1)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)?
The InChIKey is OWWCDKACECEQMS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H32OSi.2CH3.2ClH.Zr/c2*1-6-7-12-21(15(2)3,16(4)5)20-19-13-17-10-8-9-11-18(17)14-19;;;;;/h2*6,8-11,15-19H,1,7,12-14H2,2-5H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+)?
bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+) has a molecular weight of 801.30 g/mol, XLogP of 14.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-but-3-enyl-di(propan-2-yl)silane);carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162277150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).