cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride

C18H20Cl2OZr-2 — CID 157201954

IUPACcyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride
SMILESCC(=[Zr+2])CCO.[Cl-].[Cl-].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C4H8O.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2-3-4-5;;;/h1-7H;1-5H;5H,3-4H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQVBIIBYYOHHYAO-UHFFFAOYSA-L
MW414.49 g/mol
LogP-1.92
Rot. Bonds2

About cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride

cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride (PubChem CID 157201954) has the molecular formula C18H20Cl2OZr-2 and a molecular weight of 414.49 g/mol. Its IUPAC name is cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride
PubChem CID157201954
Molecular FormulaC18H20Cl2OZr-2
Molecular Weight414.49 g/mol
Exact Mass411.99
IUPAC Namecyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride
SMILESCC(=[Zr+2])CCO.[Cl-].[Cl-].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C4H8O.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2-3-4-5;;;/h1-7H;1-5H;5H,3-4H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQVBIIBYYOHHYAO-UHFFFAOYSA-L
XLogP-1.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;1-[2-hydroxyethyl(dimethyl)silyl]ethylidenezirconium(2+);1H-inden-1-ide;dichloride
CID 158136527
cyclopenta-1,3-diene;dimethylgermylidenezirconium(2+);1H-inden-1-ide;dichloride
CID 158276689
cyclopenta-1,3-diene;1H-inden-1-ide;titanium(2+)
CID 154419987
cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+)
CID 175934824
carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;titanium(4+)
CID 15303001
carbanide;cyclopenta-1,3-diene;hafnium(4+);1H-inden-1-ide
CID 148548337
carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;iron
CID 176655072
bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
CID 162097269
cyclopenta-1,3-diene;difluorozirconium(2+);1H-inden-1-ide
CID 141083945
cyclopenta-1,3-diene;dichlorozirconium(2+);1H-inden-1-ide
CID 15397844
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
1H-inden-1-ide;2-propan-2-ylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)
CID 151787229

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride (CID 157201954) is cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride is CC(=[Zr+2])CCO.[Cl-].[Cl-].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride?
The InChIKey is QVBIIBYYOHHYAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.C5H5.C4H8O.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2-3-4-5;;;/h1-7H;1-5H;5H,3-4H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride?
cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride has a molecular weight of 414.49 g/mol, XLogP of -1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride is sourced from PubChem (CID 157201954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).