bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride

C27H34Cl2Zr-2 — CID 170847510

IUPACbis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride
SMILESC.CC(C)(C)[c-]1ccc2ccccc21.CC(C)(C)[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C13H15.CH4.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H4;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIPDXXGDAMQGXGF-UHFFFAOYSA-L
MW520.70 g/mol
LogP2.35
Rot. Bonds

About bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride

bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride (PubChem CID 170847510) has the molecular formula C27H34Cl2Zr-2 and a molecular weight of 520.70 g/mol. Its IUPAC name is bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride
PubChem CID170847510
Molecular FormulaC27H34Cl2Zr-2
Molecular Weight520.70 g/mol
Exact Mass518.11
IUPAC Namebis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride
SMILESC.CC(C)(C)[c-]1ccc2ccccc21.CC(C)(C)[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C13H15.CH4.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H4;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIPDXXGDAMQGXGF-UHFFFAOYSA-L
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 52.35
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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Related Compounds

2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
CID 19793
9,9-Dimethylfluorene
CID 78325
9,9-Diphenylfluorene
CID 413569
1-Methyl-3-phenylindane
CID 22924
9H-Fluorene, 9-(9H-fluoren-9-ylidene)-
CID 136564
Meso-ethylenebis(1-indenyl)zirconium(IV) dichloride
CID 16212518
Bis(indenyl)zirconium dichloride
CID 15789605
Ethylenebis(indenyl)zirconium dichloride
CID 15806102
9H-Fluorene, 9-(1-methylethyl)-
CID 18696
9-Propyl-9H-fluorene
CID 178017
1H-Indene, 2,3-dihydro-1,3-dimethyl-1-(2-methyl-2-phenylpropyl)-3-phenyl-
CID 170585
9-dodecyl-9H-fluorene
CID 269812

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride?
The IUPAC name of bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride (CID 170847510) is bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride.
What is the SMILES notation for bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride?
The canonical SMILES for bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride is C.CC(C)(C)[c-]1ccc2ccccc21.CC(C)(C)[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride?
The InChIKey is IPDXXGDAMQGXGF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15.CH4.2ClH.Zr/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;;;/h2*4-9H,1-3H3;1H4;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride?
bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride has a molecular weight of 520.70 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylinden-1-ide);methane;zirconium(2+);dichloride is sourced from PubChem (CID 170847510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).