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

C50H52Cl2O2SiZr-2 — CID 87358971

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

dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) (PubChem CID 87358971) has the molecular formula C50H52Cl2O2SiZr-2 and a molecular weight of 875.18 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran).

Molecular Properties

• Compound Name: dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
• PubChem CID: 87358971
• Molecular Formula: C50H52Cl2O2SiZr-2
• Molecular Weight: 875.18 g/mol
• Exact Mass: 872.22
• IUPAC Name: dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
• SMILES: CCc1cccc(-c2c(CC)ccc3[cH-]c(-c4ccc(C)o4)cc23)c1.CCc1cccc(-c2c(CC)ccc3[cH-]c(-c4ccc(C)o4)cc23)c1.C[Si](C)=[Zr](Cl)Cl
• InChI: InChI=1S/2C24H23O.C2H6Si.2ClH.Zr/c2*1-4-17-7-6-8-20(13-17)24-18(5-2)10-11-19-14-21(15-22(19)24)23-12-9-16(3)25-23;1-3-2;;;/h2*6-15H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: YATKAULXWKSUQW-UHFFFAOYSA-L
• XLogP: 16.00
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.18
LogP ≤ 5	16.00
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(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)?

The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) (CID 87358971) is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran).

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

The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) is CCc1cccc(-c2c(CC)ccc3[cH-]c(-c4ccc(C)o4)cc23)c1.CCc1cccc(-c2c(CC)ccc3[cH-]c(-c4ccc(C)o4)cc23)c1.C[Si](C)=[Zr](Cl)Cl.

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

The InChIKey is YATKAULXWKSUQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23O.C2H6Si.2ClH.Zr/c2*1-4-17-7-6-8-20(13-17)24-18(5-2)10-11-19-14-21(15-22(19)24)23-12-9-16(3)25-23;1-3-2;;;/h2*6-15H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) has a molecular weight of 875.18 g/mol, XLogP of 16.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran) is sourced from PubChem (CID 87358971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).