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

C52H44Cl2F12O2SiZr-2 — CID 87357807

IUPACbis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
SMILESCCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C25H19F6O.C2H6Si.2ClH.Zr/c2*1-4-15-5-6-16-8-17(22-7-13(2)14(3)32-22)11-21(16)23(15)18-9-19(24(26,27)28)12-20(10-18)25(29,30)31;1-3-2;;;/h2*5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZMYGTZWPXPEZFS-UHFFFAOYSA-L
MW1119.11 g/mol
LogP19.57
Rot. Bonds6

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

bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium (PubChem CID 87357807) has the molecular formula C52H44Cl2F12O2SiZr-2 and a molecular weight of 1119.11 g/mol. Its IUPAC name is bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium.

Molecular Properties

Compound Namebis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
PubChem CID87357807
Molecular FormulaC52H44Cl2F12O2SiZr-2
Molecular Weight1119.11 g/mol
Exact Mass1116.14
IUPAC Namebis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
SMILESCCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C25H19F6O.C2H6Si.2ClH.Zr/c2*1-4-15-5-6-16-8-17(22-7-13(2)14(3)32-22)11-21(16)23(15)18-9-19(24(26,27)28)12-20(10-18)25(29,30)31;1-3-2;;;/h2*5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZMYGTZWPXPEZFS-UHFFFAOYSA-L
XLogP19.57
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.11
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The IUPAC name of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium (CID 87357807) is bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium.
What is the SMILES notation for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The canonical SMILES for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium is CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[Si](C)=[Zr](Cl)Cl.
What is the InChIKey of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The InChIKey is ZMYGTZWPXPEZFS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H19F6O.C2H6Si.2ClH.Zr/c2*1-4-15-5-6-16-8-17(22-7-13(2)14(3)32-22)11-21(16)23(15)18-9-19(24(26,27)28)12-20(10-18)25(29,30)31;1-3-2;;;/h2*5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium has a molecular weight of 1119.11 g/mol, XLogP of 19.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium is sourced from PubChem (CID 87357807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).