dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)

C56H52Cl2O2SiZr-2 — CID 87357838

About dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)

dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran) (PubChem CID 87357838) has the molecular formula C56H52Cl2O2SiZr-2 and a molecular weight of 947.25 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran).

Molecular Properties

• Compound Name: dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)
• PubChem CID: 87357838
• Molecular Formula: C56H52Cl2O2SiZr-2
• Molecular Weight: 947.25 g/mol
• Exact Mass: 944.22
• IUPAC Name: dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)
• SMILES: CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc2ccccc2c1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc2ccccc2c1.C[Si](C)=[Zr](Cl)Cl
• InChI: InChI=1S/2C27H23O.C2H6Si.2ClH.Zr/c2*1-4-19-9-11-22-15-24(26-13-17(2)18(3)28-26)16-25(22)27(19)23-12-10-20-7-5-6-8-21(20)14-23;1-3-2;;;/h2*5-16H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: MTVYSDAZURISRW-UHFFFAOYSA-L
• XLogP: 17.80
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.25
LogP ≤ 5	17.80
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'}

Frequently Asked Questions

What is the IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)?

The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran) (CID 87357838) is dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran).

What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)?

The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran) is CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc2ccccc2c1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc2ccccc2c1.C[Si](C)=[Zr](Cl)Cl.

What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)?

The InChIKey is MTVYSDAZURISRW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H23O.C2H6Si.2ClH.Zr/c2*1-4-19-9-11-22-15-24(26-13-17(2)18(3)28-26)16-25(22)27(19)23-12-10-20-7-5-6-8-21(20)14-23;1-3-2;;;/h2*5-16H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)?

dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran) has a molecular weight of 947.25 g/mol, XLogP of 17.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran) is sourced from PubChem (CID 87357838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).