2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride

C21H26Cl2Zr — CID 158120909

IUPAC2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESC=C.CC(C)(C)c1cc[cH-]c1.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H9.C9H13.C2H4.2ClH.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-9(2,3)8-6-4-5-7-8;1-2;;;/h2-7H,1H3;4-7H,1-3H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYJOCXKZRBFCFKP-UHFFFAOYSA-L
MW440.57 g/mol
LogP0.38
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride

2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 158120909) has the molecular formula C21H26Cl2Zr and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID158120909
Molecular FormulaC21H26Cl2Zr
Molecular Weight440.57 g/mol
Exact Mass438.05
IUPAC Name2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESC=C.CC(C)(C)c1cc[cH-]c1.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H9.C9H13.C2H4.2ClH.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-9(2,3)8-6-4-5-7-8;1-2;;;/h2-7H,1H3;4-7H,1-3H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYJOCXKZRBFCFKP-UHFFFAOYSA-L
XLogP0.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride with MolForge

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Related Compounds

hafnium;3-methyl-1H-inden-1-ide;dichloride
CID 89420354
bis(3-methyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18474436
dichlorozirconium;3-methyl-1H-inden-1-ide
CID 173023652
bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
CID 22998737
dimethylsilylidenehafnium(2+);1-methylcyclopenta-1,3-diene;3-methyl-1H-inden-1-ide;dichloride
CID 18965614
3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
CID 152512342
3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium
CID 173279670
CID 87481366
CID 87481366
carbanide;bis(2,3-dimethyl-1H-inden-1-ide);ethene;zirconium(4+)
CID 161032524
CID 87715049
CID 87715049
CID 173198329
CID 173198329
2-ethylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
CID 159770687

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride (CID 158120909) is 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride is C=C.CC(C)(C)c1cc[cH-]c1.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is YJOCXKZRBFCFKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9.C9H13.C2H4.2ClH.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-9(2,3)8-6-4-5-7-8;1-2;;;/h2-7H,1H3;4-7H,1-3H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 440.57 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 158120909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).