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

C50H46Cl2F6O2SiZr-2 — CID 87359056

IUPACdichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
SMILESCCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C24H20F3O.C2H6Si.2ClH.Zr/c2*1-4-16-5-6-18-12-19(22-11-14(2)15(3)28-22)13-21(18)23(16)17-7-9-20(10-8-17)24(25,26)27;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVOQIVCLRFISHIX-UHFFFAOYSA-L
MW983.12 g/mol
LogP17.53
Rot. Bonds6

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

dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran) (PubChem CID 87359056) has the molecular formula C50H46Cl2F6O2SiZr-2 and a molecular weight of 983.12 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
PubChem CID87359056
Molecular FormulaC50H46Cl2F6O2SiZr-2
Molecular Weight983.12 g/mol
Exact Mass980.16
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
SMILESCCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C24H20F3O.C2H6Si.2ClH.Zr/c2*1-4-16-5-6-18-12-19(22-11-14(2)15(3)28-22)13-21(18)23(16)17-7-9-20(10-8-17)24(25,26)27;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVOQIVCLRFISHIX-UHFFFAOYSA-L
XLogP17.53
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.12
LogP ≤ 517.53
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(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran) (CID 87359056) is dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran) is CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3cc(C)c(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)?
The InChIKey is VOQIVCLRFISHIX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20F3O.C2H6Si.2ClH.Zr/c2*1-4-16-5-6-18-12-19(22-11-14(2)15(3)28-22)13-21(18)23(16)17-7-9-20(10-8-17)24(25,26)27;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran)?
dichloro(dimethylsilylidene)zirconium;bis(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran) has a molecular weight of 983.12 g/mol, XLogP of 17.53, 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(5-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2,3-dimethylfuran) is sourced from PubChem (CID 87359056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).