bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride

C27H32Cl2Zr-2 — CID 87929034

IUPACbis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)c1c[cH-]c2ccccc12.CC(C)(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C13H15.CH2.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBCDLLBWNNKOBHG-UHFFFAOYSA-L
MW518.68 g/mol
LogP1.69
Rot. Bonds

About bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride

bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride (PubChem CID 87929034) has the molecular formula C27H32Cl2Zr-2 and a molecular weight of 518.68 g/mol. Its IUPAC name is bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
PubChem CID87929034
Molecular FormulaC27H32Cl2Zr-2
Molecular Weight518.68 g/mol
Exact Mass516.09
IUPAC Namebis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)c1c[cH-]c2ccccc12.CC(C)(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C13H15.CH2.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBCDLLBWNNKOBHG-UHFFFAOYSA-L
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 51.69
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 bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The IUPAC name of bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride (CID 87929034) is bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The canonical SMILES for bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride is C=[Zr+2].CC(C)(C)c1c[cH-]c2ccccc12.CC(C)(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The InChIKey is BCDLLBWNNKOBHG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15.CH2.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride has a molecular weight of 518.68 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride is sourced from PubChem (CID 87929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).