3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline

C26H16N2S2 — CID 135215089

IUPAC3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c2)cc1
InChIInChI=1S/C26H16N2S2/c1-2-7-17(8-3-1)18-9-6-10-19(15-18)20-13-14-23-24(16-20)30-26-25(29-23)27-21-11-4-5-12-22(21)28-26/h1-16H
InChIKeyKEHJDLLSVDZDNK-UHFFFAOYSA-N
MW420.56 g/mol
LogP7.58
Rot. Bonds2

About 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline

3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline (PubChem CID 135215089) has the molecular formula C26H16N2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline.

Molecular Properties

Compound Name3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
PubChem CID135215089
Molecular FormulaC26H16N2S2
Molecular Weight420.56 g/mol
Exact Mass420.08
IUPAC Name3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c2)cc1
InChIInChI=1S/C26H16N2S2/c1-2-7-17(8-3-1)18-9-6-10-19(15-18)20-13-14-23-24(16-20)30-26-25(29-23)27-21-11-4-5-12-22(21)28-26/h1-16H
InChIKeyKEHJDLLSVDZDNK-UHFFFAOYSA-N
XLogP7.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The IUPAC name of 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline (CID 135215089) is 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline.
What is the SMILES notation for 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The canonical SMILES for 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline is c1ccc(-c2cccc(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c2)cc1.
What is the InChIKey of 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The InChIKey is KEHJDLLSVDZDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2S2/c1-2-7-17(8-3-1)18-9-6-10-19(15-18)20-13-14-23-24(16-20)30-26-25(29-23)27-21-11-4-5-12-22(21)28-26/h1-16H.
What are the key properties of 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline has a molecular weight of 420.56 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline is sourced from PubChem (CID 135215089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).