tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride

C58H72Cl2Zr2-2 — CID 22595467

IUPACtetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
SMILESCC(C)=[Zr+2].CC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/4C13H15.2C3H6.2ClH.2Zr/c4*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;2*1-3-2;;;;/h4*4-10H,3H2,1-2H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyZHLWEHNAIVRBEG-UHFFFAOYSA-L
MW1022.57 g/mol
LogP11.79
Rot. Bonds8

About tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride

tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride (PubChem CID 22595467) has the molecular formula C58H72Cl2Zr2-2 and a molecular weight of 1022.57 g/mol. Its IUPAC name is tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
PubChem CID22595467
Molecular FormulaC58H72Cl2Zr2-2
Molecular Weight1022.57 g/mol
Exact Mass1018.31
IUPAC Nametetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
SMILESCC(C)=[Zr+2].CC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/4C13H15.2C3H6.2ClH.2Zr/c4*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;2*1-3-2;;;;/h4*4-10H,3H2,1-2H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyZHLWEHNAIVRBEG-UHFFFAOYSA-L
XLogP11.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.57
LogP ≤ 511.79
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 tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The IUPAC name of tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride (CID 22595467) is tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride.
What is the SMILES notation for tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The canonical SMILES for tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride is CC(C)=[Zr+2].CC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The InChIKey is ZHLWEHNAIVRBEG-UHFFFAOYSA-L. The full InChI is InChI=1S/4C13H15.2C3H6.2ClH.2Zr/c4*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;2*1-3-2;;;;/h4*4-10H,3H2,1-2H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride has a molecular weight of 1022.57 g/mol, XLogP of 11.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride is sourced from PubChem (CID 22595467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).