tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride

C60H72Cl2Si2Zr2-2 — CID 21261498

IUPACtetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H10Si.4C9H13.2ClH.2Zr/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4*1-9(2,3)8-6-4-5-7-8;;;;/h2*1-10H;4*6-7H,4H2,1-3H3;2*1H;;/q;;4*-1;;;2*+2/p-2
InChIKeyFGQSOEDQQNNMAU-UHFFFAOYSA-L
MW1102.76 g/mol
LogP7.57
Rot. Bonds4

About tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride

tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride (PubChem CID 21261498) has the molecular formula C60H72Cl2Si2Zr2-2 and a molecular weight of 1102.76 g/mol. Its IUPAC name is tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride
PubChem CID21261498
Molecular FormulaC60H72Cl2Si2Zr2-2
Molecular Weight1102.76 g/mol
Exact Mass1098.27
IUPAC Nametetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H10Si.4C9H13.2ClH.2Zr/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4*1-9(2,3)8-6-4-5-7-8;;;;/h2*1-10H;4*6-7H,4H2,1-3H3;2*1H;;/q;;4*-1;;;2*+2/p-2
InChIKeyFGQSOEDQQNNMAU-UHFFFAOYSA-L
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.76
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride?
The IUPAC name of tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride (CID 21261498) is tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride?
The canonical SMILES for tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride?
The InChIKey is FGQSOEDQQNNMAU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H10Si.4C9H13.2ClH.2Zr/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4*1-9(2,3)8-6-4-5-7-8;;;;/h2*1-10H;4*6-7H,4H2,1-3H3;2*1H;;/q;;4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride?
tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride has a molecular weight of 1102.76 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride is sourced from PubChem (CID 21261498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).