dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride

C60H48Cl2SiZr-2 — CID 87383665

IUPACdimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride
SMILESC[Si](C)=[Zr+2].[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C29H21.C2H6Si.2ClH.Zr/c2*1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-3-2;;;/h2*1-20,26H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHYSCVOIAOMWUDU-UHFFFAOYSA-L
MW959.26 g/mol
LogP9.36
Rot. Bonds8

About dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride

dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride (PubChem CID 87383665) has the molecular formula C60H48Cl2SiZr-2 and a molecular weight of 959.26 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride
PubChem CID87383665
Molecular FormulaC60H48Cl2SiZr-2
Molecular Weight959.26 g/mol
Exact Mass956.20
IUPAC Namedimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride
SMILESC[Si](C)=[Zr+2].[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C29H21.C2H6Si.2ClH.Zr/c2*1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-3-2;;;/h2*1-20,26H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHYSCVOIAOMWUDU-UHFFFAOYSA-L
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.26
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride (CID 87383665) is dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride is C[Si](C)=[Zr+2].[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[C-]1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride?
The InChIKey is HYSCVOIAOMWUDU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H21.C2H6Si.2ClH.Zr/c2*1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-3-2;;;/h2*1-20,26H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride?
dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride has a molecular weight of 959.26 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis((2,3,4-triphenylcyclopenta-2,4-dien-1-yl)benzene);dichloride is sourced from PubChem (CID 87383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).