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

C48H42Cl2F6O2SiZr-2 — CID 87358804

IUPACdichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)
SMILESCCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-3-15-5-6-17-12-18(21-11-4-14(2)27-21)13-20(17)22(15)16-7-9-19(10-8-16)23(24,25)26;1-3-2;;;/h2*4-13H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWEAIJWNUTFWDSV-UHFFFAOYSA-L
MW955.07 g/mol
LogP16.91
Rot. Bonds6

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

dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran) (PubChem CID 87358804) has the molecular formula C48H42Cl2F6O2SiZr-2 and a molecular weight of 955.07 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)
PubChem CID87358804
Molecular FormulaC48H42Cl2F6O2SiZr-2
Molecular Weight955.07 g/mol
Exact Mass952.13
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)
SMILESCCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-3-15-5-6-17-12-18(21-11-4-14(2)27-21)13-20(17)22(15)16-7-9-19(10-8-16)23(24,25)26;1-3-2;;;/h2*4-13H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWEAIJWNUTFWDSV-UHFFFAOYSA-L
XLogP16.91
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.07
LogP ≤ 516.91
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-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran) (CID 87358804) is dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran) is CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.CCc1ccc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccc(C(F)(F)F)cc1.C[Si](C)=[Zr](Cl)Cl.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)?
The InChIKey is WEAIJWNUTFWDSV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H18F3O.C2H6Si.2ClH.Zr/c2*1-3-15-5-6-17-12-18(21-11-4-14(2)27-21)13-20(17)22(15)16-7-9-19(10-8-16)23(24,25)26;1-3-2;;;/h2*4-13H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran)?
dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran) has a molecular weight of 955.07 g/mol, XLogP of 16.91, 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(2-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-5-methylfuran) is sourced from PubChem (CID 87358804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).