bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium

C56H40Cl2F12O2SiZr-2 — CID 87357902

About bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium

bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium (PubChem CID 87357902) has the molecular formula C56H40Cl2F12O2SiZr-2 and a molecular weight of 1163.13 g/mol. Its IUPAC name is bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium.

Molecular Properties

• Compound Name: bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium
• PubChem CID: 87357902
• Molecular Formula: C56H40Cl2F12O2SiZr-2
• Molecular Weight: 1163.13 g/mol
• Exact Mass: 1160.10
• IUPAC Name: bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium
• SMILES: CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[Si](C)=[Zr](Cl)Cl
• InChI: InChI=1S/2C27H17F6O.C2H6Si.2ClH.Zr/c2*1-2-15-7-8-16-9-19(25-22-6-4-3-5-17(22)14-34-25)12-23(16)24(15)18-10-20(26(28,29)30)13-21(11-18)27(31,32)33;1-3-2;;;/h2*3-14H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: ZOPASWXRQCXIEZ-UHFFFAOYSA-L
• XLogP: 20.64
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.13
LogP ≤ 5	20.64
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 bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium?

The IUPAC name of bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium (CID 87357902) is bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium.

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

The canonical SMILES for bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium is CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[Si](C)=[Zr](Cl)Cl.

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

The InChIKey is ZOPASWXRQCXIEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H17F6O.C2H6Si.2ClH.Zr/c2*1-2-15-7-8-16-9-19(25-22-6-4-3-5-17(22)14-34-25)12-23(16)24(15)18-10-20(26(28,29)30)13-21(11-18)27(31,32)33;1-3-2;;;/h2*3-14H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium has a molecular weight of 1163.13 g/mol, XLogP of 20.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2-benzofuran);dichloro(dimethylsilylidene)zirconium is sourced from PubChem (CID 87357902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).