bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride

C48H46Cl2HfS2 — CID 18420823

IUPACbis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C24H23S.2ClH.Hf/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXUGXSEMXMMAHLV-UHFFFAOYSA-L
MW936.43 g/mol
LogP9.13
Rot. Bonds4

About bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride (PubChem CID 18420823) has the molecular formula C48H46Cl2HfS2 and a molecular weight of 936.43 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
PubChem CID18420823
Molecular FormulaC48H46Cl2HfS2
Molecular Weight936.43 g/mol
Exact Mass936.19
IUPAC Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C24H23S.2ClH.Hf/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXUGXSEMXMMAHLV-UHFFFAOYSA-L
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.43
LogP ≤ 59.13
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)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride (CID 18420823) is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride is Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)s1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride?
The InChIKey is XUGXSEMXMMAHLV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23S.2ClH.Hf/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride?
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride has a molecular weight of 936.43 g/mol, XLogP of 9.13, 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)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride is sourced from PubChem (CID 18420823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).