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

C41H42Cl4Zr-2 — CID 159705917

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

1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159705917) has the molecular formula C41H42Cl4Zr-2 and a molecular weight of 767.82 g/mol. Its IUPAC name is 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 159705917
• Molecular Formula: C41H42Cl4Zr-2
• Molecular Weight: 767.82 g/mol
• Exact Mass: 764.11
• IUPAC Name: 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(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.Clc1ccccc1CC(=[Zr+2])Cc1ccccc1Cl.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C21H25.C15H12Cl2.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;16-14-10-3-1-6-12(14)8-5-9-13-7-2-4-11-15(13)17;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-4,6-7,10-11H,8-9H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: DYAILIOAMMUJOY-UHFFFAOYSA-L
• XLogP: 5.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	5.56
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 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 159705917) is 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

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

The canonical SMILES for 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(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.Clc1ccccc1CC(=[Zr+2])Cc1ccccc1Cl.[Cl-].[Cl-].c1cc[cH-]c1.

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

The InChIKey is DYAILIOAMMUJOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H12Cl2.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;16-14-10-3-1-6-12(14)8-5-9-13-7-2-4-11-15(13)17;1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-4,6-7,10-11H,8-9H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

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

1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 767.82 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159705917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).