dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane

C30H34Cl2O2SiZr-2 — CID 87936219

IUPACdichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane
SMILESCC(C)=[Zr](Cl)Cl.C[Si](C)(C)OCCOc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C14H19O2Si.C13H9.C3H6.2ClH.Zr/c1-17(2,3)16-11-10-15-14-9-8-12-6-4-5-7-13(12)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10-11H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHDAKAXJCYAJFCL-UHFFFAOYSA-L
MW616.82 g/mol
LogP9.63
Rot. Bonds5

About dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane

dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane (PubChem CID 87936219) has the molecular formula C30H34Cl2O2SiZr-2 and a molecular weight of 616.82 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane.

Molecular Properties

Compound Namedichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane
PubChem CID87936219
Molecular FormulaC30H34Cl2O2SiZr-2
Molecular Weight616.82 g/mol
Exact Mass614.08
IUPAC Namedichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane
SMILESCC(C)=[Zr](Cl)Cl.C[Si](C)(C)OCCOc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C14H19O2Si.C13H9.C3H6.2ClH.Zr/c1-17(2,3)16-11-10-15-14-9-8-12-6-4-5-7-13(12)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10-11H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHDAKAXJCYAJFCL-UHFFFAOYSA-L
XLogP9.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 59.63
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 dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane?
The IUPAC name of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane (CID 87936219) is dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane.
What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane?
The canonical SMILES for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane is CC(C)=[Zr](Cl)Cl.C[Si](C)(C)OCCOc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane?
The InChIKey is HDAKAXJCYAJFCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H19O2Si.C13H9.C3H6.2ClH.Zr/c1-17(2,3)16-11-10-15-14-9-8-12-6-4-5-7-13(12)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10-11H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane?
dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane has a molecular weight of 616.82 g/mol, XLogP of 9.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane is sourced from PubChem (CID 87936219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).