(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride

C34H40Cl2SiZr-2 — CID 87466224

About (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride

(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride (PubChem CID 87466224) has the molecular formula C34H40Cl2SiZr-2 and a molecular weight of 638.91 g/mol. Its IUPAC name is (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
• PubChem CID: 87466224
• Molecular Formula: C34H40Cl2SiZr-2
• Molecular Weight: 638.91 g/mol
• Exact Mass: 636.13
• IUPAC Name: (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc(C=[Zr+2])cc1.CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
• InChI: InChI=1S/C13H9.C11H14.C10H17Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9(2)10(7-8)11(3,4)5;;;/h1-9H;1,5-8H,2-4H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: KTKLLEOVYJSWQO-UHFFFAOYSA-L
• XLogP: 3.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?

The IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride (CID 87466224) is (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride.

What is the SMILES notation for (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?

The canonical SMILES for (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc(C=[Zr+2])cc1.CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?

The InChIKey is KTKLLEOVYJSWQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H14.C10H17Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9(2)10(7-8)11(3,4)5;;;/h1-9H;1,5-8H,2-4H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?

(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride has a molecular weight of 638.91 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87466224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).