2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride

C21H27Cl2O2Si2Zr — CID 87935854

IUPAC2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(C)OCCOC1=CCC(c2cccc3[cH-]c4c(c23)[Si]4(C)C)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H27O2Si2.2ClH.Zr/c1-24(2,3)23-12-11-22-17-10-9-15(13-17)18-8-6-7-16-14-19-21(20(16)18)25(19,4)5;;;/h6-8,10,13-14H,9,11-12H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyBNJVSVMSHUIAJD-UHFFFAOYSA-L
MW529.75 g/mol
LogP-1.76
Rot. Bonds6

About 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride

2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87935854) has the molecular formula C21H27Cl2O2Si2Zr and a molecular weight of 529.75 g/mol. Its IUPAC name is 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
PubChem CID87935854
Molecular FormulaC21H27Cl2O2Si2Zr
Molecular Weight529.75 g/mol
Exact Mass527.00
IUPAC Name2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(C)OCCOC1=CCC(c2cccc3[cH-]c4c(c23)[Si]4(C)C)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H27O2Si2.2ClH.Zr/c1-24(2,3)23-12-11-22-17-10-9-15(13-17)18-8-6-7-16-14-19-21(20(16)18)25(19,4)5;;;/h6-8,10,13-14H,9,11-12H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyBNJVSVMSHUIAJD-UHFFFAOYSA-L
XLogP-1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 5-1.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87935854) is 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is C[Si](C)(C)OCCOC1=CCC(c2cccc3[cH-]c4c(c23)[Si]4(C)C)=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is BNJVSVMSHUIAJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27O2Si2.2ClH.Zr/c1-24(2,3)23-12-11-22-17-10-9-15(13-17)18-8-6-7-16-14-19-21(20(16)18)25(19,4)5;;;/h6-8,10,13-14H,9,11-12H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 529.75 g/mol, XLogP of -1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87935854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).