bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane

C45H52Cl2SiZr-2 — CID 87694095

About bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane

bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane (PubChem CID 87694095) has the molecular formula C45H52Cl2SiZr-2 and a molecular weight of 783.13 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane.

Molecular Properties

• Compound Name: bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane
• PubChem CID: 87694095
• Molecular Formula: C45H52Cl2SiZr-2
• Molecular Weight: 783.13 g/mol
• Exact Mass: 780.23
• IUPAC Name: bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1[Si](C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C21H25.C10H17Si.2C7H5Cl.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;/h7-13H,1-6H3;7-8H,1-5H3;2*1-5H;/q2*-1
• InChIKey: QWQZHBNJXZRKJN-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.13
LogP ≤ 5	13.57
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 bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane?

The IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane (CID 87694095) is bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane.

What is the SMILES notation for bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane?

The canonical SMILES for bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1[Si](C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane?

The InChIKey is QWQZHBNJXZRKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H17Si.2C7H5Cl.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;/h7-13H,1-6H3;7-8H,1-5H3;2*1-5H;/q2*-1;;;.

What are the key properties of bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane?

bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane has a molecular weight of 783.13 g/mol, XLogP of 13.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane is sourced from PubChem (CID 87694095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).