bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C54H56Cl2SiZr-2 — CID 159373128

IUPACbis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-4-5-20-16-25-23(21-10-6-18(2)7-11-21)14-15-24(26(25)17-20)22-12-8-19(3)9-13-22;1-3-2;;;/h2*6-17H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFVDWCVSRXDBCIJ-UHFFFAOYSA-L
MW895.26 g/mol
LogP9.72
Rot. Bonds8

About bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159373128) has the molecular formula C54H56Cl2SiZr-2 and a molecular weight of 895.26 g/mol. Its IUPAC name is bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID159373128
Molecular FormulaC54H56Cl2SiZr-2
Molecular Weight895.26 g/mol
Exact Mass892.26
IUPAC Namebis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-4-5-20-16-25-23(21-10-6-18(2)7-11-21)14-15-24(26(25)17-20)22-12-8-19(3)9-13-22;1-3-2;;;/h2*6-17H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFVDWCVSRXDBCIJ-UHFFFAOYSA-L
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.26
LogP ≤ 59.72
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

dimethylsilylidenezirconium(2+);bis(4,7-diphenyl-2-(2-phenylethyl)-1H-inden-1-ide);dichloride
CID 159723067
bis(4,7-bis(4-methylphenyl)-2-(2-phenylpropyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160700012
dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
CID 160851990
CID 173016339
CID 173016339
CID 140555239
CID 140555239
hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
CID 87960910
CID 87142176
CID 87142176
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
CID 173072823
CID 173072823
CID 173016283
CID 173016283
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 158666164
CID 22508000
CID 22508000

Frequently Asked Questions

What is the IUPAC name of bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 159373128) is bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is CCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)ccc(-c3ccc(C)cc3)c2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is FVDWCVSRXDBCIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-4-5-20-16-25-23(21-10-6-18(2)7-11-21)14-15-24(26(25)17-20)22-12-8-19(3)9-13-22;1-3-2;;;/h2*6-17H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 895.26 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).