benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

C44H52Cl2SiZr-2 — CID 87464959

About benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (PubChem CID 87464959) has the molecular formula C44H52Cl2SiZr-2 and a molecular weight of 771.12 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
• PubChem CID: 87464959
• Molecular Formula: C44H52Cl2SiZr-2
• Molecular Weight: 771.12 g/mol
• Exact Mass: 768.23
• IUPAC Name: benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25.C13H10.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: JZVTXJHTIUJMQM-UHFFFAOYSA-L
• XLogP: 5.65
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.12
LogP ≤ 5	5.65
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+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (CID 87464959) is benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The InChIKey is JZVTXJHTIUJMQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride has a molecular weight of 771.12 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is sourced from PubChem (CID 87464959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).