benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide

C45H46Cl2Zr-2 — CID 173081530

About benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide

benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide (PubChem CID 173081530) has the molecular formula C45H46Cl2Zr-2 and a molecular weight of 748.99 g/mol. Its IUPAC name is benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide.

Molecular Properties

• Compound Name: benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide
• PubChem CID: 173081530
• Molecular Formula: C45H46Cl2Zr-2
• Molecular Weight: 748.99 g/mol
• Exact Mass: 746.20
• IUPAC Name: benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cc1ccc2c(C)c[cH-]c2c1.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25.C13H10.C11H11.2ClH.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;1-8-3-6-11-9(2)4-5-10(11)7-8;;;/h7-13H,1-6H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: UYLNBEQYDJTBQD-UHFFFAOYSA-L
• XLogP: 13.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.99
LogP ≤ 5	13.66
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 benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide?

The IUPAC name of benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide (CID 173081530) is benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide.

What is the SMILES notation for benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide?

The canonical SMILES for benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cc1ccc2c(C)c[cH-]c2c1.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide?

The InChIKey is UYLNBEQYDJTBQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C11H11.2ClH.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;1-8-3-6-11-9(2)4-5-10(11)7-8;;;/h7-13H,1-6H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide?

benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide has a molecular weight of 748.99 g/mol, XLogP of 13.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidene(dichloro)zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;3,6-dimethyl-1H-inden-1-ide is sourced from PubChem (CID 173081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).