dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)

C48H48Cl2O4SiZr-2 — CID 87357882

About dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)

dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran) (PubChem CID 87357882) has the molecular formula C48H48Cl2O4SiZr-2 and a molecular weight of 879.12 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran).

Molecular Properties

• Compound Name: dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
• PubChem CID: 87357882
• Molecular Formula: C48H48Cl2O4SiZr-2
• Molecular Weight: 879.12 g/mol
• Exact Mass: 876.18
• IUPAC Name: dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
• SMILES: COc1cccc(-c2c(C)ccc3[cH-]c(-c4cc(C)c(C)o4)cc23)c1.COc1cccc(-c2c(C)ccc3[cH-]c(-c4cc(C)c(C)o4)cc23)c1.C[Si](C)=[Zr](Cl)Cl
• InChI: InChI=1S/2C23H21O2.C2H6Si.2ClH.Zr/c2*1-14-8-9-17-11-19(22-10-15(2)16(3)25-22)13-21(17)23(14)18-6-5-7-20(12-18)24-4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: OPBJXUVMGANQCM-UHFFFAOYSA-L
• XLogP: 15.00
• TPSA: 44.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)?

The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran) (CID 87357882) is dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran).

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

The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran) is COc1cccc(-c2c(C)ccc3[cH-]c(-c4cc(C)c(C)o4)cc23)c1.COc1cccc(-c2c(C)ccc3[cH-]c(-c4cc(C)c(C)o4)cc23)c1.C[Si](C)=[Zr](Cl)Cl.

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

The InChIKey is OPBJXUVMGANQCM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H21O2.C2H6Si.2ClH.Zr/c2*1-14-8-9-17-11-19(22-10-15(2)16(3)25-22)13-21(17)23(14)18-6-5-7-20(12-18)24-4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran) has a molecular weight of 879.12 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran) is sourced from PubChem (CID 87357882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).