trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride

C26H29Cl2O2SiZr — CID 87936351

About trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride

trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride (PubChem CID 87936351) has the molecular formula C26H29Cl2O2SiZr and a molecular weight of 563.73 g/mol. Its IUPAC name is trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride
• PubChem CID: 87936351
• Molecular Formula: C26H29Cl2O2SiZr
• Molecular Weight: 563.73 g/mol
• Exact Mass: 561.04
• IUPAC Name: trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride
• SMILES: CC(C)=c1ccc2c(c1C1=CC(OCCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C26H29O2Si.2ClH.Zr/c1-18(2)22-12-13-24-23-9-7-6-8-19(23)17-25(24)26(22)20-10-11-21(16-20)27-14-15-28-29(3,4)5;;;/h6-9,11-13,16H,10,14-15H2,1-5H3;2*1H;/q-1;;;+3/p-2
• InChIKey: SVXPDTSSPQEKAC-UHFFFAOYSA-L
• XLogP: -1.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?

The IUPAC name of trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride (CID 87936351) is trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride.

What is the SMILES notation for trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?

The canonical SMILES for trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1=CC(OCCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?

The InChIKey is SVXPDTSSPQEKAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H29O2Si.2ClH.Zr/c1-18(2)22-12-13-24-23-9-7-6-8-19(23)17-25(24)26(22)20-10-11-21(16-20)27-14-15-28-29(3,4)5;;;/h6-9,11-13,16H,10,14-15H2,1-5H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?

trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride has a molecular weight of 563.73 g/mol, XLogP of -1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87936351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).