dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)

C42H48Cl2SiZr-2 — CID 87482722

IUPACdichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-9-11-18(12-10-17-7-5-4-6-8-17)20-16(3)15(2)13-19(14)20;1-3-2;;;/h2*4-9,11,13H,10,12H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRUTKPDHASRBPHL-UHFFFAOYSA-L
MW743.06 g/mol
LogP12.70
Rot. Bonds6

About dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)

dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide) (PubChem CID 87482722) has the molecular formula C42H48Cl2SiZr-2 and a molecular weight of 743.06 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)
PubChem CID87482722
Molecular FormulaC42H48Cl2SiZr-2
Molecular Weight743.06 g/mol
Exact Mass740.20
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-9-11-18(12-10-17-7-5-4-6-8-17)20-16(3)15(2)13-19(14)20;1-3-2;;;/h2*4-9,11,13H,10,12H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRUTKPDHASRBPHL-UHFFFAOYSA-L
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
CID 158920886
[4-methyl-3-(2-phenylethyl)phenyl]methanamine
CID 134425806
1,2,4,5-tetramethyl-3-(2-phenylethyl)benzene
CID 590366
2,4-dimethyl-1-(2-phenylethyl)benzene;gold
CID 173364905
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
4-fluoro-2-methyl-1-(2-phenylethyl)benzene
CID 90778447
benzene;2-phenylethylbenzene
CID 18982764
2,4-dichloro-3-methyl-6-(2-phenylethyl)phenol
CID 58192695
ethane;methane;2-phenylethylbenzene
CID 158652330
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
2,6-dichloro-3-methyl-5-(2-phenylethyl)pyridine
CID 15154275
1-benzyl-2-chloro-3,4-dimethylbenzene
CID 141001175

Frequently Asked Questions

What is the IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide) (CID 87482722) is dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide) is C[Si](C)=[Zr](Cl)Cl.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C.Cc1[cH-]c2c(C)ccc(CCc3ccccc3)c2c1C.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)?
The InChIKey is RUTKPDHASRBPHL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-9-11-18(12-10-17-7-5-4-6-8-17)20-16(3)15(2)13-19(14)20;1-3-2;;;/h2*4-9,11,13H,10,12H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide)?
dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide) has a molecular weight of 743.06 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(dimethylsilylidene)zirconium;bis(2,3,7-trimethyl-4-(2-phenylethyl)-1H-inden-1-ide) is sourced from PubChem (CID 87482722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).