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

C64H76Cl2SiZr-2 — CID 158504391

IUPACbis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1
InChIInChI=1S/2C31H35.C2H6Si.2ClH.Zr/c2*1-2-5-21(4-1)12-22-16-27-6-3-7-29(30(27)17-22)26-8-10-28(11-9-26)31-18-23-13-24(19-31)15-25(14-23)20-31;1-3-2;;;/h2*3,6-11,16-17,21,23-25H,1-2,4-5,12-15,18-20H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPWPZVOWGBWADGZ-UHFFFAOYSA-L
MW1035.53 g/mol
LogP11.64
Rot. Bonds8

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

bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 158504391) has the molecular formula C64H76Cl2SiZr-2 and a molecular weight of 1035.53 g/mol. Its IUPAC name is bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
PubChem CID158504391
Molecular FormulaC64H76Cl2SiZr-2
Molecular Weight1035.53 g/mol
Exact Mass1032.42
IUPAC Namebis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1
InChIInChI=1S/2C31H35.C2H6Si.2ClH.Zr/c2*1-2-5-21(4-1)12-22-16-27-6-3-7-29(30(27)17-22)26-8-10-28(11-9-26)31-18-23-13-24(19-31)15-25(14-23)20-31;1-3-2;;;/h2*3,6-11,16-17,21,23-25H,1-2,4-5,12-15,18-20H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPWPZVOWGBWADGZ-UHFFFAOYSA-L
XLogP11.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.53
LogP ≤ 511.64
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 87474178
CID 87474178
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(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298
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
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
CID 174426664
CID 87323249
CID 87323249
CID 87674428
CID 87674428
[4-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane;dichlorozirconium
CID 89453317
CID 87477287
CID 87477287
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
CID 89463920
CID 87476987
CID 87476987
CID 173088651
CID 173088651

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride (CID 158504391) is bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCC3)[cH-]c2c1.
What is the InChIKey of bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is PWPZVOWGBWADGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H35.C2H6Si.2ClH.Zr/c2*1-2-5-21(4-1)12-22-16-27-6-3-7-29(30(27)17-22)26-8-10-28(11-9-26)31-18-23-13-24(19-31)15-25(14-23)20-31;1-3-2;;;/h2*3,6-11,16-17,21,23-25H,1-2,4-5,12-15,18-20H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride?
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 1035.53 g/mol, XLogP of 11.64, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 158504391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).