2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride

C26H28Cl2Zr-2 — CID 87457305

IUPAC2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.C8H8.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIYWSKQBOFISHJI-UHFFFAOYSA-L
MW502.64 g/mol
LogP1.06
Rot. Bonds1

About 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride

2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 87457305) has the molecular formula C26H28Cl2Zr-2 and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
PubChem CID87457305
Molecular FormulaC26H28Cl2Zr-2
Molecular Weight502.64 g/mol
Exact Mass500.06
IUPAC Name2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.C8H8.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIYWSKQBOFISHJI-UHFFFAOYSA-L
XLogP1.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
CID 87933007
bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
CID 18355811
2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
CID 87557764
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87718307
bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
CID 87532027
2-tert-butylcyclopenta-1,3-diene;dimethylgermylidenezirconium(2+);2-methyl-1H-inden-1-ide;dichloride
CID 21261315
bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22000741
bis(cyclopenta-1,3-diene);bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+);zirconium(4+);tetrachloride
CID 173106516
tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
CID 173215321
bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride
CID 18355830
tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride
CID 21261498
bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 22617529

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride (CID 87457305) is 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride?
The InChIKey is IYWSKQBOFISHJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.C9H13.C8H8.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride?
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 502.64 g/mol, XLogP of 1.06, 1 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;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87457305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).