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

C48H48Cl2O4SiZr-2 — CID 87358410

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

dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) (PubChem CID 87358410) has the molecular formula C48H48Cl2O4SiZr-2 and a molecular weight of 879.12 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran).

Molecular Properties

• Compound Name: dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
• PubChem CID: 87358410
• Molecular Formula: C48H48Cl2O4SiZr-2
• Molecular Weight: 879.12 g/mol
• Exact Mass: 876.18
• IUPAC Name: dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
• SMILES: CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1cccc(OC)c1.CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1cccc(OC)c1.C[Si](C)=[Zr](Cl)Cl
• InChI: InChI=1S/2C23H21O2.C2H6Si.2ClH.Zr/c2*1-4-16-9-10-17-12-19(22-11-8-15(2)25-22)14-21(17)23(16)18-6-5-7-20(13-18)24-3;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UTEVLSDIUAODGH-UHFFFAOYSA-L
• XLogP: 14.89
• TPSA: 44.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	14.89
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(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)?

The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) (CID 87358410) is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran).

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

The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) is CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1cccc(OC)c1.CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1cccc(OC)c1.C[Si](C)=[Zr](Cl)Cl.

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

The InChIKey is UTEVLSDIUAODGH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H21O2.C2H6Si.2ClH.Zr/c2*1-4-16-9-10-17-12-19(22-11-8-15(2)25-22)14-21(17)23(16)18-6-5-7-20(13-18)24-3;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) has a molecular weight of 879.12 g/mol, XLogP of 14.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) is sourced from PubChem (CID 87358410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).