bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride

C50H34Cl2S2Zr — CID 18420801

IUPACbis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1.c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1
InChIInChI=1S/2C25H17S.2ClH.Zr/c2*1-3-8-18(9-4-1)22-13-7-12-20-16-21(17-23(20)22)25-15-14-24(26-25)19-10-5-2-6-11-19;;;/h2*1-17H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRDKDLGQLZLSWRR-UHFFFAOYSA-L
MW861.09 g/mol
LogP9.25
Rot. Bonds6

About bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride

bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride (PubChem CID 18420801) has the molecular formula C50H34Cl2S2Zr and a molecular weight of 861.09 g/mol. Its IUPAC name is bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride
PubChem CID18420801
Molecular FormulaC50H34Cl2S2Zr
Molecular Weight861.09 g/mol
Exact Mass858.05
IUPAC Namebis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1.c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1
InChIInChI=1S/2C25H17S.2ClH.Zr/c2*1-3-8-18(9-4-1)22-13-7-12-20-16-21(17-23(20)22)25-15-14-24(26-25)19-10-5-2-6-11-19;;;/h2*1-17H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRDKDLGQLZLSWRR-UHFFFAOYSA-L
XLogP9.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.09
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride
CID 172832484
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
bis(dimethylsilylidenezirconium(2+));tetrakis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 22602504
dimethylsilylidenetitanium(2+);bis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 158536405
bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride
CID 18420399
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
CID 18420823
CID 87398743
CID 87398743
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173313790
CID 173313790
bis(dimethylsilylidenehafnium(2+));bis(2,4-diphenyl-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 22251028
dimethylsilylidenezirconium(2+);bis(trimethyl-(4-phenyl-1H-inden-1-id-2-yl)silane);dichloride
CID 161496746
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664

Frequently Asked Questions

What is the IUPAC name of bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride?
The IUPAC name of bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride (CID 18420801) is bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1.c1ccc(-c2ccc(-c3cc4c(-c5ccccc5)cccc4[cH-]3)s2)cc1.
What is the InChIKey of bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride?
The InChIKey is RDKDLGQLZLSWRR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H17S.2ClH.Zr/c2*1-3-8-18(9-4-1)22-13-7-12-20-16-21(17-23(20)22)25-15-14-24(26-25)19-10-5-2-6-11-19;;;/h2*1-17H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride?
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride has a molecular weight of 861.09 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride is sourced from PubChem (CID 18420801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).