dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride

C48H46Cl2N2SiZr-2 — CID 161008335

IUPACdimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride
SMILESCCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.CCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C23H20N.C2H6Si.2ClH.Zr/c2*1-2-8-17-13-20-15-19(18-9-4-3-5-10-18)16-21(20)22(14-17)23-11-6-7-12-24-23;1-3-2;;;/h2*3-7,9-16H,2,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJGEOXRDTPZWVJD-UHFFFAOYSA-L
MW841.13 g/mol
LogP7.27
Rot. Bonds8

About dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride

dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride (PubChem CID 161008335) has the molecular formula C48H46Cl2N2SiZr-2 and a molecular weight of 841.13 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride
PubChem CID161008335
Molecular FormulaC48H46Cl2N2SiZr-2
Molecular Weight841.13 g/mol
Exact Mass838.19
IUPAC Namedimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride
SMILESCCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.CCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C23H20N.C2H6Si.2ClH.Zr/c2*1-2-8-17-13-20-15-19(18-9-4-3-5-10-18)16-21(20)22(14-17)23-11-6-7-12-24-23;1-3-2;;;/h2*3-7,9-16H,2,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJGEOXRDTPZWVJD-UHFFFAOYSA-L
XLogP7.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 57.27
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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Related Compounds

bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)
CID 150241723
bis(dimethylsilylidenezirconium(2+));tetrakis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 22602504
dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride
CID 158520040
bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride
CID 18420732
2-(2,3,4-trimethoxy-5-propylphenyl)pyridine
CID 173295109
ethane;2-(4-propylphenyl)pyridine
CID 158701503
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
dichlorozirconium;2-(7-methyl-2-phenyl-1H-inden-1-id-4-yl)pyridine
CID 173259468
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
2,6-diphenyl-4-propylpyridine
CID 164669086
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
dimethylsilylidenezirconium(2+);bis(trimethyl-(4-phenyl-1H-inden-1-id-2-yl)silane);dichloride
CID 161496746

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride (CID 161008335) is dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride is CCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.CCCc1cc(-c2ccccn2)c2cc(-c3ccccc3)[cH-]c2c1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride?
The InChIKey is JGEOXRDTPZWVJD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H20N.C2H6Si.2ClH.Zr/c2*1-2-8-17-13-20-15-19(18-9-4-3-5-10-18)16-21(20)22(14-17)23-11-6-7-12-24-23;1-3-2;;;/h2*3-7,9-16H,2,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride?
dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride has a molecular weight of 841.13 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride is sourced from PubChem (CID 161008335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).