2,3-diphenyl-4,5-dithiophen-2-ylthiophene

C24H16S3 — CID 67533683

IUPAC2,3-diphenyl-4,5-dithiophen-2-ylthiophene
SMILESc1ccc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2ccccc2)cc1
InChIInChI=1S/C24H16S3/c1-3-9-17(10-4-1)21-22(19-13-7-15-25-19)24(20-14-8-16-26-20)27-23(21)18-11-5-2-6-12-18/h1-16H
InChIKeyBKVXLNQITDLBAX-UHFFFAOYSA-N
MW400.59 g/mol
LogP8.54
Rot. Bonds4

About 2,3-diphenyl-4,5-dithiophen-2-ylthiophene

2,3-diphenyl-4,5-dithiophen-2-ylthiophene (PubChem CID 67533683) has the molecular formula C24H16S3 and a molecular weight of 400.59 g/mol. Its IUPAC name is 2,3-diphenyl-4,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name2,3-diphenyl-4,5-dithiophen-2-ylthiophene
PubChem CID67533683
Molecular FormulaC24H16S3
Molecular Weight400.59 g/mol
Exact Mass400.04
IUPAC Name2,3-diphenyl-4,5-dithiophen-2-ylthiophene
SMILESc1ccc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2ccccc2)cc1
InChIInChI=1S/C24H16S3/c1-3-9-17(10-4-1)21-22(19-13-7-15-25-19)24(20-14-8-16-26-20)27-23(21)18-11-5-2-6-12-18/h1-16H
InChIKeyBKVXLNQITDLBAX-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-4,5-dithiophen-2-ylthiophene?
The IUPAC name of 2,3-diphenyl-4,5-dithiophen-2-ylthiophene (CID 67533683) is 2,3-diphenyl-4,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 2,3-diphenyl-4,5-dithiophen-2-ylthiophene?
The canonical SMILES for 2,3-diphenyl-4,5-dithiophen-2-ylthiophene is c1ccc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyl-4,5-dithiophen-2-ylthiophene?
The InChIKey is BKVXLNQITDLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16S3/c1-3-9-17(10-4-1)21-22(19-13-7-15-25-19)24(20-14-8-16-26-20)27-23(21)18-11-5-2-6-12-18/h1-16H.
What are the key properties of 2,3-diphenyl-4,5-dithiophen-2-ylthiophene?
2,3-diphenyl-4,5-dithiophen-2-ylthiophene has a molecular weight of 400.59 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-4,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 67533683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).