1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

C27H34Cl2OSiZr-2 — CID 87935849

IUPAC1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H19OSi.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h1-9H;5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUWYHPGXLBBKGKJ-UHFFFAOYSA-L
MW564.78 g/mol
LogP1.77
Rot. Bonds4

About 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87935849) has the molecular formula C27H34Cl2OSiZr-2 and a molecular weight of 564.78 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87935849
Molecular FormulaC27H34Cl2OSiZr-2
Molecular Weight564.78 g/mol
Exact Mass562.08
IUPAC Name1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H19OSi.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h1-9H;5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUWYHPGXLBBKGKJ-UHFFFAOYSA-L
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.78
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87935849) is 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is UWYHPGXLBBKGKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H19OSi.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h1-9H;5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 564.78 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87935849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).