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

C25H27Cl2O2SiZr — CID 87936756

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

trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride (PubChem CID 87936756) has the molecular formula C25H27Cl2O2SiZr and a molecular weight of 549.71 g/mol. Its IUPAC name is trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride
• PubChem CID: 87936756
• Molecular Formula: C25H27Cl2O2SiZr
• Molecular Weight: 549.71 g/mol
• Exact Mass: 547.02
• IUPAC Name: trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride
• SMILES: CC(C)=c1ccc2c(c1C1=C(OCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C25H27O2Si.2ClH.Zr/c1-17(2)19-13-14-21-20-10-7-6-9-18(20)15-23(21)25(19)22-11-8-12-24(22)26-16-27-28(3,4)5;;;/h6-10,12-14H,11,16H2,1-5H3;2*1H;/q-1;;;+3/p-2
• InChIKey: OGAURRPQSJZNHN-UHFFFAOYSA-L
• XLogP: -1.31
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride (CID 87936756) is trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride.

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

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

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

The InChIKey is OGAURRPQSJZNHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27O2Si.2ClH.Zr/c1-17(2)19-13-14-21-20-10-7-6-9-18(20)15-23(21)25(19)22-11-8-12-24(22)26-16-27-28(3,4)5;;;/h6-10,12-14H,11,16H2,1-5H3;2*1H;/q-1;;;+3/p-2.

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

trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride has a molecular weight of 549.71 g/mol, XLogP of -1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87936756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).