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

C59H70Cl2SiZr-2 — CID 158781544

IUPACdimethylsilylidenezirconium(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
SMILESCCCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C30H35.C27H29.C2H6Si.2ClH.Zr/c1-3-5-20(2)26-15-25-6-4-7-28(29(25)16-26)24-8-10-27(11-9-24)30-17-21-12-22(18-30)14-23(13-21)19-30;1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-3-2;;;/h4,6-11,15-16,20-23H,3,5,12-14,17-19H2,1-2H3;3-9,13-14,19-21H,2,10-12,15-17H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPCARZPHPBMVMT-UHFFFAOYSA-L
MW969.43 g/mol
LogP10.65
Rot. Bonds8

About 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

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 (PubChem CID 158781544) has the molecular formula C59H70Cl2SiZr-2 and a molecular weight of 969.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethylsilylidenezirconium(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
PubChem CID158781544
Molecular FormulaC59H70Cl2SiZr-2
Molecular Weight969.43 g/mol
Exact Mass966.37
IUPAC Namedimethylsilylidenezirconium(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
SMILESCCCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C30H35.C27H29.C2H6Si.2ClH.Zr/c1-3-5-20(2)26-15-25-6-4-7-28(29(25)16-26)24-8-10-27(11-9-24)30-17-21-12-22(18-30)14-23(13-21)19-30;1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-3-2;;;/h4,6-11,15-16,20-23H,3,5,12-14,17-19H2,1-2H3;3-9,13-14,19-21H,2,10-12,15-17H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPCARZPHPBMVMT-UHFFFAOYSA-L
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.43
LogP ≤ 510.65
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(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
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
CID 87675020
CID 87675020
CID 173133607
CID 173133607
CID 87674428
CID 87674428
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
CID 174426664
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
CID 87399691
CID 87399691
4-(4-butan-2-ylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 160692321
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;dichloride
CID 157437879

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is XPCARZPHPBMVMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H35.C27H29.C2H6Si.2ClH.Zr/c1-3-5-20(2)26-15-25-6-4-7-28(29(25)16-26)24-8-10-27(11-9-24)30-17-21-12-22(18-30)14-23(13-21)19-30;1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-3-2;;;/h4,6-11,15-16,20-23H,3,5,12-14,17-19H2,1-2H3;3-9,13-14,19-21H,2,10-12,15-17H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 969.43 g/mol, XLogP of 10.65, 8 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-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride is sourced from PubChem (CID 158781544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).