benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride

C40H47Cl2Si3Zr- — CID 87109961

About benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride

benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride (PubChem CID 87109961) has the molecular formula C40H47Cl2Si3Zr- and a molecular weight of 774.20 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride
• PubChem CID: 87109961
• Molecular Formula: C40H47Cl2Si3Zr-
• Molecular Weight: 774.20 g/mol
• Exact Mass: 771.14
• IUPAC Name: benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride
• SMILES: C[Si](C)(C)c1cc2c([cH-]c3cccc([Si](C)(C)C)c32)c(C2=CC=CC2)c1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H37Si3.C13H10.2ClH.Zr/c1-28(2,3)23-16-12-15-20-17-21-22(25(20)23)18-24(29(4,5)6)27(30(7,8)9)26(21)19-13-10-11-14-19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h10-13,15-18H,14H2,1-9H3;1-10H;2*1H;/q-1;;;;+2/p-2
• InChIKey: FTFBFGYUTWVXPT-UHFFFAOYSA-L
• XLogP: 3.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.20
LogP ≤ 5	3.50
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 benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride (CID 87109961) is benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride is C[Si](C)(C)c1cc2c([cH-]c3cccc([Si](C)(C)C)c32)c(C2=CC=CC2)c1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride?

The InChIKey is FTFBFGYUTWVXPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H37Si3.C13H10.2ClH.Zr/c1-28(2,3)23-16-12-15-20-17-21-22(25(20)23)18-24(29(4,5)6)27(30(7,8)9)26(21)19-13-10-11-14-19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h10-13,15-18H,14H2,1-9H3;1-10H;2*1H;/q-1;;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride?

benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride has a molecular weight of 774.20 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);[1-cyclopenta-1,3-dien-1-yl-2,5-bis(trimethylsilyl)-9H-fluoren-9-id-3-yl]-trimethylsilane;dichloride is sourced from PubChem (CID 87109961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).