benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

C40H42Cl2Zr-2 — CID 161406974

About benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 161406974) has the molecular formula C40H42Cl2Zr-2 and a molecular weight of 684.91 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 161406974
• Molecular Formula: C40H42Cl2Zr-2
• Molecular Weight: 684.91 g/mol
• Exact Mass: 682.17
• IUPAC Name: benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H17.C13H10.C10H15.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h5,7-8H,9H2,1-4H3;1-10H;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: ZWQFFUPPJRRRMK-UHFFFAOYSA-L
• XLogP: 4.11
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	4.11
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+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 161406974) is benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is ZWQFFUPPJRRRMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C13H10.C10H15.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h5,7-8H,9H2,1-4H3;1-10H;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 684.91 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 161406974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).