4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene

C24H26S2 — CID 166726274

IUPAC4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene
SMILESCC(C)(C)c1ccc2sc(-c3ccc4sccc4c3C(C)(C)C)cc2c1
InChIInChI=1S/C24H26S2/c1-23(2,3)16-7-9-19-15(13-16)14-21(26-19)17-8-10-20-18(11-12-25-20)22(17)24(4,5)6/h7-14H,1-6H3
InChIKeyICRIDIAPDNEBPT-UHFFFAOYSA-N
MW378.61 g/mol
LogP8.38
Rot. Bonds1

About 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene

4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene (PubChem CID 166726274) has the molecular formula C24H26S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene.

Molecular Properties

Compound Name4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene
PubChem CID166726274
Molecular FormulaC24H26S2
Molecular Weight378.61 g/mol
Exact Mass378.15
IUPAC Name4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene
SMILESCC(C)(C)c1ccc2sc(-c3ccc4sccc4c3C(C)(C)C)cc2c1
InChIInChI=1S/C24H26S2/c1-23(2,3)16-7-9-19-15(13-16)14-21(26-19)17-8-10-20-18(11-12-25-20)22(17)24(4,5)6/h7-14H,1-6H3
InChIKeyICRIDIAPDNEBPT-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene?
The IUPAC name of 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene (CID 166726274) is 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene.
What is the SMILES notation for 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene?
The canonical SMILES for 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene is CC(C)(C)c1ccc2sc(-c3ccc4sccc4c3C(C)(C)C)cc2c1.
What is the InChIKey of 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene?
The InChIKey is ICRIDIAPDNEBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S2/c1-23(2,3)16-7-9-19-15(13-16)14-21(26-19)17-8-10-20-18(11-12-25-20)22(17)24(4,5)6/h7-14H,1-6H3.
What are the key properties of 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene?
4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene has a molecular weight of 378.61 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene is sourced from PubChem (CID 166726274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).