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

C52H38Cl2F6O2SiZr-2 — CID 87358045

IUPACdichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C25H16F3O.C2H6Si.2ClH.Zr/c2*1-15-6-7-17-12-19(24-21-5-3-2-4-18(21)14-29-24)13-22(17)23(15)16-8-10-20(11-9-16)25(26,27)28;1-3-2;;;/h2*2-14H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRGRWQZCVJARHAB-UHFFFAOYSA-L
MW999.08 g/mol
LogP18.10
Rot. Bonds4

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

dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) (PubChem CID 87358045) has the molecular formula C52H38Cl2F6O2SiZr-2 and a molecular weight of 999.08 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
PubChem CID87358045
Molecular FormulaC52H38Cl2F6O2SiZr-2
Molecular Weight999.08 g/mol
Exact Mass996.10
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C25H16F3O.C2H6Si.2ClH.Zr/c2*1-15-6-7-17-12-19(24-21-5-3-2-4-18(21)14-29-24)13-22(17)23(15)16-8-10-20(11-9-16)25(26,27)28;1-3-2;;;/h2*2-14H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRGRWQZCVJARHAB-UHFFFAOYSA-L
XLogP18.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 518.10
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-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) (CID 87358045) is dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) is C[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
The InChIKey is RGRWQZCVJARHAB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H16F3O.C2H6Si.2ClH.Zr/c2*1-15-6-7-17-12-19(24-21-5-3-2-4-18(21)14-29-24)13-22(17)23(15)16-8-10-20(11-9-16)25(26,27)28;1-3-2;;;/h2*2-14H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)?
dichloro(dimethylsilylidene)zirconium;bis(1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) has a molecular weight of 999.08 g/mol, XLogP of 18.10, 4 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-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran) is sourced from PubChem (CID 87358045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).