benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

C43H48Cl2Zr-2 — CID 172848896

About benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 172848896) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
• PubChem CID: 172848896
• Molecular Formula: C43H48Cl2Zr-2
• Molecular Weight: 726.99 g/mol
• Exact Mass: 724.22
• IUPAC Name: benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1c[c-](C)c(C)c1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25.C13H10.C9H13.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;;;/h7-10,12H,11H2,1-6H3;1-10H;5H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: SEKCRQVNIXRCIJ-UHFFFAOYSA-L
• XLogP: 5.10
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.99
LogP ≤ 5	5.10
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 benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (CID 172848896) is benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1c[c-](C)c(C)c1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?

The InChIKey is SEKCRQVNIXRCIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C9H13.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;;;/h7-10,12H,11H2,1-6H3;1-10H;5H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?

benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 726.99 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 172848896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).