bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride

C68H60Cl2Zr2-2 — CID 23032128

About bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride

bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride (PubChem CID 23032128) has the molecular formula C68H60Cl2Zr2-2 and a molecular weight of 1130.58 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride.

Molecular Properties

• Compound Name: bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
• PubChem CID: 23032128
• Molecular Formula: C68H60Cl2Zr2-2
• Molecular Weight: 1130.58 g/mol
• Exact Mass: 1126.22
• IUPAC Name: bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
• SMILES: CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
• InChI: InChI=1S/2C13H9.2C13H10.2C8H11.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-8-6-3-4-7-8;;;;/h2*1-9H;2*1-10H;2*3,6H,2,4-5H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
• InChIKey: DHEOBCCFAVBQDG-UHFFFAOYSA-L
• XLogP: 11.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.58
LogP ≤ 5	11.99
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(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?

The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride (CID 23032128) is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride.

What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?

The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride is CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?

The InChIKey is DHEOBCCFAVBQDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C13H10.2C8H11.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-8-6-3-4-7-8;;;;/h2*1-9H;2*1-10H;2*3,6H,2,4-5H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.

What are the key properties of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?

bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride has a molecular weight of 1130.58 g/mol, XLogP of 11.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 23032128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).