cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride

C55H58Cl2Zr-4 — CID 87754720

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride (PubChem CID 87754720) has the molecular formula C55H58Cl2Zr-4 and a molecular weight of 881.20 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride
• PubChem CID: 87754720
• Molecular Formula: C55H58Cl2Zr-4
• Molecular Weight: 881.20 g/mol
• Exact Mass: 878.30
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride
• SMILES: C=[Zr+2].Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1
• InChI: InChI=1S/C23H29.2C13H11.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;;/h9-13H,1-8H3;2*1-11H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;+2/p-2
• InChIKey: PKPAXYGKKOFCPV-UHFFFAOYSA-L
• XLogP: 8.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.20
LogP ≤ 5	8.78
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 cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride (CID 87754720) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride is C=[Zr+2].Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride?

The InChIKey is PKPAXYGKKOFCPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.2C13H11.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;;/h9-13H,1-8H3;2*1-11H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride has a molecular weight of 881.20 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride is sourced from PubChem (CID 87754720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).