bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride

C26H26Cl2Si2Zr — CID 159996914

IUPACbis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride
SMILESCC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.CC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H13Si.2ClH.Zr/c2*1-9-8-12(14)13(10(9)2)11-6-4-3-5-7-11;;;/h2*3-7H,14H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQMTSQNCIVNPNSP-UHFFFAOYSA-L
MW556.80 g/mol
LogP-1.94
Rot. Bonds2

About bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride

bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride (PubChem CID 159996914) has the molecular formula C26H26Cl2Si2Zr and a molecular weight of 556.80 g/mol. Its IUPAC name is bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride
PubChem CID159996914
Molecular FormulaC26H26Cl2Si2Zr
Molecular Weight556.80 g/mol
Exact Mass554.00
IUPAC Namebis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride
SMILESCC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.CC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H13Si.2ClH.Zr/c2*1-9-8-12(14)13(10(9)2)11-6-4-3-5-7-11;;;/h2*3-7H,14H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQMTSQNCIVNPNSP-UHFFFAOYSA-L
XLogP-1.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.80
LogP ≤ 5-1.94
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'}

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Frequently Asked Questions

What is the IUPAC name of bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride?
The IUPAC name of bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride (CID 159996914) is bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride.
What is the SMILES notation for bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride?
The canonical SMILES for bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride is CC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.CC1=[C-]C(=[SiH2])C(c2ccccc2)=C1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride?
The InChIKey is QMTSQNCIVNPNSP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H13Si.2ClH.Zr/c2*1-9-8-12(14)13(10(9)2)11-6-4-3-5-7-11;;;/h2*3-7H,14H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride?
bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride has a molecular weight of 556.80 g/mol, XLogP of -1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,4-dimethyl-2-phenylcyclopenta-2,4-dien-1-ylidene)silane);zirconium(4+);dichloride is sourced from PubChem (CID 159996914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).