bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride

C48H50Cl2S2Si2Zr — CID 18420399

IUPACbis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.CCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C24H25SSi.2ClH.Zr/c2*1-5-20-11-14-24(25-20)19-15-18-7-6-8-22(23(18)16-19)17-9-12-21(13-10-17)26(2,3)4;;;/h2*6-16H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQRPHKSQYMLJFLH-UHFFFAOYSA-L
MW909.36 g/mol
LogP8.13
Rot. Bonds8

About bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride

bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride (PubChem CID 18420399) has the molecular formula C48H50Cl2S2Si2Zr and a molecular weight of 909.36 g/mol. Its IUPAC name is bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride
PubChem CID18420399
Molecular FormulaC48H50Cl2S2Si2Zr
Molecular Weight909.36 g/mol
Exact Mass906.13
IUPAC Namebis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.CCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C24H25SSi.2ClH.Zr/c2*1-5-20-11-14-24(25-20)19-15-18-7-6-8-22(23(18)16-19)17-9-12-21(13-10-17)26(2,3)4;;;/h2*6-16H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQRPHKSQYMLJFLH-UHFFFAOYSA-L
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.36
LogP ≤ 58.13
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(dimethylsilylidenezirconium(2+));tetrakis([4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane);dichloride
CID 18008255
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride
CID 18420801
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
CID 18420823
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-propylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 157338860
bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride
CID 18420732
bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride
CID 18420737
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride
CID 18420976
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
CID 18420692
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
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662

Frequently Asked Questions

What is the IUPAC name of bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride?
The IUPAC name of bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride (CID 18420399) is bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride.
What is the SMILES notation for bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride?
The canonical SMILES for bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride is CCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.CCc1ccc(-c2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride?
The InChIKey is QRPHKSQYMLJFLH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H25SSi.2ClH.Zr/c2*1-5-20-11-14-24(25-20)19-15-18-7-6-8-22(23(18)16-19)17-9-12-21(13-10-17)26(2,3)4;;;/h2*6-16H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride?
bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride has a molecular weight of 909.36 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride is sourced from PubChem (CID 18420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).