bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C39H38Cl4Zr-2 — CID 162043172

About bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 162043172) has the molecular formula C39H38Cl4Zr-2 and a molecular weight of 739.77 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 162043172
• Molecular Formula: C39H38Cl4Zr-2
• Molecular Weight: 739.77 g/mol
• Exact Mass: 736.08
• IUPAC Name: bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C21H25.C13H8Cl2.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-6,8-9H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: VPFBUIZTMBRNPH-UHFFFAOYSA-L
• XLogP: 5.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.77
LogP ≤ 5	5.18
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-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 162043172) is bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

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

The canonical SMILES for bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].c1cc[cH-]c1.

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

The InChIKey is VPFBUIZTMBRNPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H8Cl2.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-6,8-9H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

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

bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 739.77 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 162043172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).