2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride

C25H27Cl2O2SiZr — CID 87936090

IUPAC2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC=c1ccc2c(c1C1=CC(OCCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H27O2Si.2ClH.Zr/c1-5-18-11-13-23-22-9-7-6-8-19(22)17-24(23)25(18)20-10-12-21(16-20)26-14-15-27-28(2,3)4;;;/h5-9,11-13,16H,10,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyHXRVLVZEFFWLCT-UHFFFAOYSA-L
MW549.71 g/mol
LogP-1.66
Rot. Bonds6

About 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride

2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936090) has the molecular formula C25H27Cl2O2SiZr and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
PubChem CID87936090
Molecular FormulaC25H27Cl2O2SiZr
Molecular Weight549.71 g/mol
Exact Mass547.02
IUPAC Name2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC=c1ccc2c(c1C1=CC(OCCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H27O2Si.2ClH.Zr/c1-5-18-11-13-23-22-9-7-6-8-19(22)17-24(23)25(18)20-10-12-21(16-20)26-14-15-27-28(2,3)4;;;/h5-9,11-13,16H,10,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyHXRVLVZEFFWLCT-UHFFFAOYSA-L
XLogP-1.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 5-1.66
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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Related Compounds

CID 87936103
CID 87936103
CID 87936189
CID 87936189
CID 87936259
CID 87936259
CID 87936346
CID 87936346
CID 87936351
CID 87936351
CID 87936493
CID 87936493
CID 87936500
CID 87936500
CID 87936599
CID 87936599
CID 87936700
CID 87936700
CID 87936756
CID 87936756
CID 87936765
CID 87936765
CID 87936775
CID 87936775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936090) is 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=CC(OCCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is HXRVLVZEFFWLCT-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27O2Si.2ClH.Zr/c1-5-18-11-13-23-22-9-7-6-8-19(22)17-24(23)25(18)20-10-12-21(16-20)26-14-15-27-28(2,3)4;;;/h5-9,11-13,16H,10,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 549.71 g/mol, XLogP of -1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).