2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride

C26H32Cl2Zr-2 — CID 87557764

IUPAC2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.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;;;/h3,6-7H,1-2,4-5H2;6-7H,4H2,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYPVHMFPMNZRIRM-UHFFFAOYSA-L
MW506.67 g/mol
LogP0.79
Rot. Bonds1

About 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride

2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride (PubChem CID 87557764) has the molecular formula C26H32Cl2Zr-2 and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
PubChem CID87557764
Molecular FormulaC26H32Cl2Zr-2
Molecular Weight506.67 g/mol
Exact Mass504.09
IUPAC Name2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.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;;;/h3,6-7H,1-2,4-5H2;6-7H,4H2,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYPVHMFPMNZRIRM-UHFFFAOYSA-L
XLogP0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride (CID 87557764) is 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride is CC(=[Zr+2])c1ccccc1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].c1cc2c([cH-]1)CCCC2.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride?
The InChIKey is YPVHMFPMNZRIRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11.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;;;/h3,6-7H,1-2,4-5H2;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;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride?
2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride has a molecular weight of 506.67 g/mol, XLogP of 0.79, 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;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride is sourced from PubChem (CID 87557764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).