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

C48H42Cl2F6O2SiZr-2 — CID 87358273

IUPACdichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C
InChIInChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-13-4-5-17-11-18(21-10-14(2)15(3)27-21)12-20(17)22(13)16-6-8-19(9-7-16)23(24,25)26;1-3-2;;;/h2*4-12H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFGZDVWHNJUNHMD-UHFFFAOYSA-L
MW955.07 g/mol
LogP17.02
Rot. Bonds4

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

dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) (PubChem CID 87358273) has the molecular formula C48H42Cl2F6O2SiZr-2 and a molecular weight of 955.07 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
PubChem CID87358273
Molecular FormulaC48H42Cl2F6O2SiZr-2
Molecular Weight955.07 g/mol
Exact Mass952.13
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C
InChIInChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-13-4-5-17-11-18(21-10-14(2)15(3)27-21)12-20(17)22(13)16-6-8-19(9-7-16)23(24,25)26;1-3-2;;;/h2*4-12H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFGZDVWHNJUNHMD-UHFFFAOYSA-L
XLogP17.02
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.07
LogP ≤ 517.02
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(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) (CID 87358273) is dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) is C[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4ccc(C(F)(F)F)cc4)c(C)ccc3[cH-]2)oc1C.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
The InChIKey is FGZDVWHNJUNHMD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-13-4-5-17-11-18(21-10-14(2)15(3)27-21)12-20(17)22(13)16-6-8-19(9-7-16)23(24,25)26;1-3-2;;;/h2*4-12H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan)?
dichloro(dimethylsilylidene)zirconium;bis(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) has a molecular weight of 955.07 g/mol, XLogP of 17.02, 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(2,3-dimethyl-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]furan) is sourced from PubChem (CID 87358273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).