[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C40H41Cl3Zr-2 — CID 87101614

About [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87101614) has the molecular formula C40H41Cl3Zr-2 and a molecular weight of 719.35 g/mol. Its IUPAC name is [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87101614
• Molecular Formula: C40H41Cl3Zr-2
• Molecular Weight: 719.35 g/mol
• Exact Mass: 716.13
• IUPAC Name: [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C14H11Cl.C5H5.2ClH.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;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;2-9H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: UJNILRHLMYMPKA-UHFFFAOYSA-L
• XLogP: 4.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.35
LogP ≤ 5	4.73
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 [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87101614) is [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is UJNILRHLMYMPKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C14H11Cl.C5H5.2ClH.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;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;2-9H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 719.35 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).