bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride

C36H38Cl2S2Zr — CID 18420926

IUPACbis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride
SMILESCc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H19S.2ClH.Zr/c2*1-12-8-9-17(19-12)14-10-13-6-5-7-16(15(13)11-14)18(2,3)4;;;/h2*5-11H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGILHUXNDJGJGRU-UHFFFAOYSA-L
MW696.96 g/mol
LogP5.79
Rot. Bonds2

About bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride

bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride (PubChem CID 18420926) has the molecular formula C36H38Cl2S2Zr and a molecular weight of 696.96 g/mol. Its IUPAC name is bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride
PubChem CID18420926
Molecular FormulaC36H38Cl2S2Zr
Molecular Weight696.96 g/mol
Exact Mass694.08
IUPAC Namebis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride
SMILESCc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H19S.2ClH.Zr/c2*1-12-8-9-17(19-12)14-10-13-6-5-7-16(15(13)11-14)18(2,3)4;;;/h2*5-11H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGILHUXNDJGJGRU-UHFFFAOYSA-L
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride?
The IUPAC name of bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride (CID 18420926) is bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride is Cc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(C(C)(C)C)cccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride?
The InChIKey is GILHUXNDJGJGRU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H19S.2ClH.Zr/c2*1-12-8-9-17(19-12)14-10-13-6-5-7-16(15(13)11-14)18(2,3)4;;;/h2*5-11H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride?
bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride has a molecular weight of 696.96 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride is sourced from PubChem (CID 18420926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).