bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride

C48H46Cl2S2Zr — CID 18420921

IUPACbis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride
SMILESCc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C24H23S.2ClH.Zr/c2*1-16-8-15-23(25-16)22-14-13-21-19(6-5-7-20(21)22)17-9-11-18(12-10-17)24(2,3)4;;;/h2*5-13,15,22H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFTKQTZKDWUEFDZ-UHFFFAOYSA-L
MW849.16 g/mol
LogP7.97
Rot. Bonds4

About bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride

bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride (PubChem CID 18420921) has the molecular formula C48H46Cl2S2Zr and a molecular weight of 849.16 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride
PubChem CID18420921
Molecular FormulaC48H46Cl2S2Zr
Molecular Weight849.16 g/mol
Exact Mass846.15
IUPAC Namebis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride
SMILESCc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C24H23S.2ClH.Zr/c2*1-16-8-15-23(25-16)22-14-13-21-19(6-5-7-20(21)22)17-9-11-18(12-10-17)24(2,3)4;;;/h2*5-13,15,22H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFTKQTZKDWUEFDZ-UHFFFAOYSA-L
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.16
LogP ≤ 57.97
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-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride (CID 18420921) is bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride is Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride?
The InChIKey is FTKQTZKDWUEFDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23S.2ClH.Zr/c2*1-16-8-15-23(25-16)22-14-13-21-19(6-5-7-20(21)22)17-9-11-18(12-10-17)24(2,3)4;;;/h2*5-13,15,22H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride?
bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride has a molecular weight of 849.16 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride is sourced from PubChem (CID 18420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).