1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride

C22H28Cl2Zr-2 — CID 162074548

IUPAC1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride
SMILESCC(=[Zr+2])C(C)C.CCCc1cc[cH-]c1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C8H11.C5H10.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-5-8-6-3-4-7-8;1-4-5(2)3;;;/h1-7H;3-4,6-7H,2,5H2,1H3;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXHJFUIUIXYLNTD-UHFFFAOYSA-L
MW454.60 g/mol
LogP0.31
Rot. Bonds3

About 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride

1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride (PubChem CID 162074548) has the molecular formula C22H28Cl2Zr-2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride
PubChem CID162074548
Molecular FormulaC22H28Cl2Zr-2
Molecular Weight454.60 g/mol
Exact Mass452.06
IUPAC Name1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride
SMILESCC(=[Zr+2])C(C)C.CCCc1cc[cH-]c1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C8H11.C5H10.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-5-8-6-3-4-7-8;1-4-5(2)3;;;/h1-7H;3-4,6-7H,2,5H2,1H3;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXHJFUIUIXYLNTD-UHFFFAOYSA-L
XLogP0.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride with MolForge

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Related Compounds

bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
CID 162097269
2-ethylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
CID 159770687
1H-inden-1-ide;2-propan-2-ylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)
CID 151787229
cyclopenta-1,3-diene;4-hydroxybutan-2-ylidenezirconium(2+);1H-inden-1-ide;dichloride
CID 157201954
CID 173265041
CID 173265041
CID 22311255
CID 22311255
dibromozirconium;1H-inden-1-ide
CID 173211982
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
CID 173198326
CID 173198326
ethanolate;hafnium;1H-inden-1-ide
CID 159970065
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride (CID 162074548) is 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride is CC(=[Zr+2])C(C)C.CCCc1cc[cH-]c1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride?
The InChIKey is XHJFUIUIXYLNTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.C8H11.C5H10.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-5-8-6-3-4-7-8;1-4-5(2)3;;;/h1-7H;3-4,6-7H,2,5H2,1H3;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride?
1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride has a molecular weight of 454.60 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;3-methylbutan-2-ylidenezirconium(2+);2-propylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 162074548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).