dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride

C56H64Cl2SiZr-2 — CID 158262342

IUPACdimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C28H31.C26H27.C2H6Si.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-3-2;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYPXFHFGYRHIDCF-UHFFFAOYSA-L
MW927.34 g/mol
LogP9.61
Rot. Bonds5

About dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride

dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride (PubChem CID 158262342) has the molecular formula C56H64Cl2SiZr-2 and a molecular weight of 927.34 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
PubChem CID158262342
Molecular FormulaC56H64Cl2SiZr-2
Molecular Weight927.34 g/mol
Exact Mass924.32
IUPAC Namedimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C28H31.C26H27.C2H6Si.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-3-2;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYPXFHFGYRHIDCF-UHFFFAOYSA-L
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.34
LogP ≤ 59.61
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

CID 87399691
CID 87399691
dimethylsilylidenezirconium(2+);1-[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158781544
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
CID 173133607
CID 173133607
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride
CID 173072787
CID 87675020
CID 87675020
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride
CID 173072825
CID 173133407
CID 173133407
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
tetrakis(4-(4-chlorophenyl)-2-methyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride
CID 22335819
2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);trimethyl-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]silane;dichloride
CID 162217794
CID 173072882
CID 173072882

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride (CID 158262342) is dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride is CC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride?
The InChIKey is YPXFHFGYRHIDCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31.C26H27.C2H6Si.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-3-2;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride?
dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride has a molecular weight of 927.34 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride is sourced from PubChem (CID 158262342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).