bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride

C51H48Cl4Zr — CID 87161274

About bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride

bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride (PubChem CID 87161274) has the molecular formula C51H48Cl4Zr and a molecular weight of 893.98 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride.

Molecular Properties

• Compound Name: bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
• PubChem CID: 87161274
• Molecular Formula: C51H48Cl4Zr
• Molecular Weight: 893.98 g/mol
• Exact Mass: 890.16
• IUPAC Name: bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Cl.Cl.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1
• InChI: InChI=1S/C33H33.C13H8Cl2.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7-21H,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
• InChIKey: WYNMXNDZIFQCAW-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.98
LogP ≤ 5	15.90
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-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?

The IUPAC name of bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride (CID 87161274) is bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride.

What is the SMILES notation for bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?

The canonical SMILES for bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride is CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Cl.Cl.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.

What is the InChIKey of bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?

The InChIKey is WYNMXNDZIFQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C13H8Cl2.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7-21H,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2.

What are the key properties of bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride?

bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride has a molecular weight of 893.98 g/mol, XLogP of 15.90, 4 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-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride is sourced from PubChem (CID 87161274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).