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

C54H42Cl2F6O2SiZr-2 — CID 87357844

IUPACdichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
SMILESCCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C26H18F3O.C2H6Si.2ClH.Zr/c2*1-2-16-7-8-18-13-20(25-22-6-4-3-5-19(22)15-30-25)14-23(18)24(16)17-9-11-21(12-10-17)26(27,28)29;1-3-2;;;/h2*3-15H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOZHUMXHCRYTUCD-UHFFFAOYSA-L
MW1027.13 g/mol
LogP18.60
Rot. Bonds6

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

dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) (PubChem CID 87357844) has the molecular formula C54H42Cl2F6O2SiZr-2 and a molecular weight of 1027.13 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
PubChem CID87357844
Molecular FormulaC54H42Cl2F6O2SiZr-2
Molecular Weight1027.13 g/mol
Exact Mass1024.13
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
SMILESCCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C26H18F3O.C2H6Si.2ClH.Zr/c2*1-2-16-7-8-18-13-20(25-22-6-4-3-5-19(22)15-30-25)14-23(18)24(16)17-9-11-21(12-10-17)26(27,28)29;1-3-2;;;/h2*3-15H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOZHUMXHCRYTUCD-UHFFFAOYSA-L
XLogP18.60
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.13
LogP ≤ 518.60
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 dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) (CID 87357844) is dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) is CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The InChIKey is OZHUMXHCRYTUCD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H18F3O.C2H6Si.2ClH.Zr/c2*1-2-16-7-8-18-13-20(25-22-6-4-3-5-19(22)15-30-25)14-23(18)24(16)17-9-11-21(12-10-17)26(27,28)29;1-3-2;;;/h2*3-15H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) has a molecular weight of 1027.13 g/mol, XLogP of 18.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) is sourced from PubChem (CID 87357844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).