3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride

C46H56Cl2Zr-6 — CID 131728643

About 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride

3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride (PubChem CID 131728643) has the molecular formula C46H56Cl2Zr-6 and a molecular weight of 771.08 g/mol. Its IUPAC name is 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride.

Molecular Properties

• Compound Name: 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
• PubChem CID: 131728643
• Molecular Formula: C46H56Cl2Zr-6
• Molecular Weight: 771.08 g/mol
• Exact Mass: 768.28
• IUPAC Name: 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
• SMILES: C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)c[cH-]1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C10H15.2C7H7.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h7-10,12H,11H2,1-6H3;5-7H,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;/p-2
• InChIKey: ADMLRUUINIMNCO-UHFFFAOYSA-L
• XLogP: 6.23
• TPSA: 0.00 Ų
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	6.23
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 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride?

The IUPAC name of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride (CID 131728643) is 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride.

What is the SMILES notation for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride?

The canonical SMILES for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)c[cH-]1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Cl-].[Cl-].

What is the InChIKey of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride?

The InChIKey is ADMLRUUINIMNCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H15.2C7H7.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h7-10,12H,11H2,1-6H3;5-7H,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;/p-2.

What are the key properties of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride?

3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride has a molecular weight of 771.08 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride is sourced from PubChem (CID 131728643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).