bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride

C68H92Cl2Zr2-2 — CID 22327813

About bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride

bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride (PubChem CID 22327813) has the molecular formula C68H92Cl2Zr2-2 and a molecular weight of 1162.84 g/mol. Its IUPAC name is bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride.

Molecular Properties

• Compound Name: bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride
• PubChem CID: 22327813
• Molecular Formula: C68H92Cl2Zr2-2
• Molecular Weight: 1162.84 g/mol
• Exact Mass: 1158.47
• IUPAC Name: bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride
• SMILES: 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.CC(C)=[Zr+2].CC(C)=[Zr+2].CCC(C)(C)C1=CC[C-]=C1.CCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-]
• InChI: InChI=1S/2C21H25.2C10H15.2C3H6.2ClH.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*1-4-10(2,3)9-7-5-6-8-9;2*1-3-2;;;;/h2*7,9-10,12-13H,11H2,1-6H3;2*7-8H,4-5H2,1-3H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
• InChIKey: DFVOXWAKOKVVBY-UHFFFAOYSA-L
• XLogP: 13.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.84
LogP ≤ 5	13.03
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(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride?

The IUPAC name of bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride (CID 22327813) is bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride.

What is the SMILES notation for bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride?

The canonical SMILES for bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride is 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.CC(C)=[Zr+2].CC(C)=[Zr+2].CCC(C)(C)C1=CC[C-]=C1.CCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].

What is the InChIKey of bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride?

The InChIKey is DFVOXWAKOKVVBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25.2C10H15.2C3H6.2ClH.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*1-4-10(2,3)9-7-5-6-8-9;2*1-3-2;;;;/h2*7,9-10,12-13H,11H2,1-6H3;2*7-8H,4-5H2,1-3H3;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.

What are the key properties of bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride?

bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride has a molecular weight of 1162.84 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride is sourced from PubChem (CID 22327813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).