2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole

C26H16S2 — CID 44629897

IUPAC2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccccc5)cc4sc32)cc1
InChIInChI=1S/C26H16S2/c1-3-7-17(8-4-1)19-11-13-21-23(15-19)27-26-22-14-12-20(16-24(22)28-25(21)26)18-9-5-2-6-10-18/h1-16H
InChIKeySBJIDUSVEICMRY-UHFFFAOYSA-N
MW392.55 g/mol
LogP8.60
Rot. Bonds2

About 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole

2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 44629897) has the molecular formula C26H16S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID44629897
Molecular FormulaC26H16S2
Molecular Weight392.55 g/mol
Exact Mass392.07
IUPAC Name2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccccc5)cc4sc32)cc1
InChIInChI=1S/C26H16S2/c1-3-7-17(8-4-1)19-11-13-21-23(15-19)27-26-22-14-12-20(16-24(22)28-25(21)26)18-9-5-2-6-10-18/h1-16H
InChIKeySBJIDUSVEICMRY-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 44629897) is 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole is c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccccc5)cc4sc32)cc1.
What is the InChIKey of 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is SBJIDUSVEICMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S2/c1-3-7-17(8-4-1)19-11-13-21-23(15-19)27-26-22-14-12-20(16-24(22)28-25(21)26)18-9-5-2-6-10-18/h1-16H.
What are the key properties of 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 392.55 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 44629897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).