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

C48H36Cl2F12O2SiZr-2 — CID 87358903

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

bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium (PubChem CID 87358903) has the molecular formula C48H36Cl2F12O2SiZr-2 and a molecular weight of 1063.01 g/mol. Its IUPAC name is bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium.

Molecular Properties

• Compound Name: bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium
• PubChem CID: 87358903
• Molecular Formula: C48H36Cl2F12O2SiZr-2
• Molecular Weight: 1063.01 g/mol
• Exact Mass: 1060.07
• IUPAC Name: bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium
• SMILES: C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)o1
• InChI: InChI=1S/2C23H15F6O.C2H6Si.2ClH.Zr/c2*1-12-3-5-14-7-15(20-6-4-13(2)30-20)10-19(14)21(12)16-8-17(22(24,25)26)11-18(9-16)23(27,28)29;1-3-2;;;/h2*3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: ISGUTHHPYBIHRM-UHFFFAOYSA-L
• XLogP: 18.44
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.01
LogP ≤ 5	18.44
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(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium?

The IUPAC name of bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium (CID 87358903) is bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium.

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

The canonical SMILES for bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium is C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)o1.

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

The InChIKey is ISGUTHHPYBIHRM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H15F6O.C2H6Si.2ClH.Zr/c2*1-12-3-5-14-7-15(20-6-4-13(2)30-20)10-19(14)21(12)16-8-17(22(24,25)26)11-18(9-16)23(27,28)29;1-3-2;;;/h2*3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium has a molecular weight of 1063.01 g/mol, XLogP of 18.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran);dichloro(dimethylsilylidene)zirconium is sourced from PubChem (CID 87358903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).