bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride

C70H96Cl2Zr2-2 — CID 22327834

About bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride

bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride (PubChem CID 22327834) has the molecular formula C70H96Cl2Zr2-2 and a molecular weight of 1190.89 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride.

Molecular Properties

• Compound Name: bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride
• PubChem CID: 22327834
• Molecular Formula: C70H96Cl2Zr2-2
• Molecular Weight: 1190.89 g/mol
• Exact Mass: 1186.50
• IUPAC Name: bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride
• SMILES: CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC(=[Zr+2])CC.CCC(=[Zr+2])CC.[Cl-].[Cl-]
• InChI: InChI=1S/2C21H25.2C9H13.2C5H10.2ClH.2Zr/c2*1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-9(2,3)8-6-4-5-7-8;2*1-3-5-4-2;;;;/h2*7,9-10,12-13H,11H2,1-6H3;2*6-7H,4H2,1-3H3;2*3-4H2,1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
• InChIKey: QCXREQFMRBWAGO-UHFFFAOYSA-L
• XLogP: 13.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.89
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride?

The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride (CID 22327834) is bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride.

What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride?

The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC(=[Zr+2])CC.CCC(=[Zr+2])CC.[Cl-].[Cl-].

What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride?

The InChIKey is QCXREQFMRBWAGO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25.2C9H13.2C5H10.2ClH.2Zr/c2*1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-9(2,3)8-6-4-5-7-8;2*1-3-5-4-2;;;;/h2*7,9-10,12-13H,11H2,1-6H3;2*6-7H,4H2,1-3H3;2*3-4H2,1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.

What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride?

bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride has a molecular weight of 1190.89 g/mol, XLogP of 13.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(pentan-3-ylidenezirconium(2+));dichloride is sourced from PubChem (CID 22327834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).