bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride

C62H60Cl2Zr2-2 — CID 18355830

About bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride

bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride (PubChem CID 18355830) has the molecular formula C62H60Cl2Zr2-2 and a molecular weight of 1058.52 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride.

Molecular Properties

• Compound Name: bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride
• PubChem CID: 18355830
• Molecular Formula: C62H60Cl2Zr2-2
• Molecular Weight: 1058.52 g/mol
• Exact Mass: 1054.22
• IUPAC Name: bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride
• SMILES: CCC1=C(CC)C[C-]=C1.CCC1=C(CC)C[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
• InChI: InChI=1S/2C13H10.2C9H7.2C9H13.2ClH.2Zr/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-8-6-5-7-9(8)4-2;;;;/h2*1-10H;2*1-7H;2*6H,3-4,7H2,1-2H3;2*1H;;/q;;4*-1;;;2*+2/p-2
• InChIKey: FRUFNKZOFMEHJH-UHFFFAOYSA-L
• XLogP: 10.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.52
LogP ≤ 5	10.46
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(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride?

The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride (CID 18355830) is bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride.

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

The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride is CCC1=C(CC)C[C-]=C1.CCC1=C(CC)C[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.

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

The InChIKey is FRUFNKZOFMEHJH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10.2C9H7.2C9H13.2ClH.2Zr/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-8-6-5-7-9(8)4-2;;;;/h2*1-10H;2*1-7H;2*6H,3-4,7H2,1-2H3;2*1H;;/q;;4*-1;;;2*+2/p-2.

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

bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride has a molecular weight of 1058.52 g/mol, XLogP of 10.46, 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(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride is sourced from PubChem (CID 18355830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).