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

C46H38Cl2F6O2SiZr-2 — CID 87358393

IUPACdichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1
InChIInChI=1S/2C22H16F3O.C2H6Si.2ClH.Zr/c2*1-13-3-5-16-11-17(20-10-4-14(2)26-20)12-19(16)21(13)15-6-8-18(9-7-15)22(23,24)25;1-3-2;;;/h2*3-12H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGBYTYNYGHHJTCY-UHFFFAOYSA-L
MW927.01 g/mol
LogP16.41
Rot. Bonds4

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

dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) (PubChem CID 87358393) has the molecular formula C46H38Cl2F6O2SiZr-2 and a molecular weight of 927.01 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
PubChem CID87358393
Molecular FormulaC46H38Cl2F6O2SiZr-2
Molecular Weight927.01 g/mol
Exact Mass924.10
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1
InChIInChI=1S/2C22H16F3O.C2H6Si.2ClH.Zr/c2*1-13-3-5-16-11-17(20-10-4-14(2)26-20)12-19(16)21(13)15-6-8-18(9-7-15)22(23,24)25;1-3-2;;;/h2*3-12H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGBYTYNYGHHJTCY-UHFFFAOYSA-L
XLogP16.41
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.01
LogP ≤ 516.41
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(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) (CID 87358393) is dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) is C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)o1.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The InChIKey is GBYTYNYGHHJTCY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H16F3O.C2H6Si.2ClH.Zr/c2*1-13-3-5-16-11-17(20-10-4-14(2)26-20)12-19(16)21(13)15-6-8-18(9-7-15)22(23,24)25;1-3-2;;;/h2*3-12H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
dichloro(dimethylsilylidene)zirconium;bis(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) has a molecular weight of 927.01 g/mol, XLogP of 16.41, 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(2-methyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) is sourced from PubChem (CID 87358393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).