2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline

C50H28N2OS2 — CID 134263605

IUPAC2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5c4nc3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N2OS2/c1-3-19-45-37(13-1)39-17-7-15-35(48(39)54-45)33-11-5-9-29(25-33)31-22-24-44-41(27-31)47-50(53-44)52-42-23-21-32(28-43(42)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-46(38)55-49(36)40/h1-28H
InChIKeyORTZFWXYGWAGKC-UHFFFAOYSA-N
MW736.92 g/mol
LogP14.93
Rot. Bonds4

About 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline

2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline (PubChem CID 134263605) has the molecular formula C50H28N2OS2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline.

Molecular Properties

Compound Name2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
PubChem CID134263605
Molecular FormulaC50H28N2OS2
Molecular Weight736.92 g/mol
Exact Mass736.16
IUPAC Name2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5c4nc3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N2OS2/c1-3-19-45-37(13-1)39-17-7-15-35(48(39)54-45)33-11-5-9-29(25-33)31-22-24-44-41(27-31)47-50(53-44)52-42-23-21-32(28-43(42)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-46(38)55-49(36)40/h1-28H
InChIKeyORTZFWXYGWAGKC-UHFFFAOYSA-N
XLogP14.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline?
The IUPAC name of 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline (CID 134263605) is 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline.
What is the SMILES notation for 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline?
The canonical SMILES for 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline is c1cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5c4nc3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline?
The InChIKey is ORTZFWXYGWAGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2OS2/c1-3-19-45-37(13-1)39-17-7-15-35(48(39)54-45)33-11-5-9-29(25-33)31-22-24-44-41(27-31)47-50(53-44)52-42-23-21-32(28-43(42)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-46(38)55-49(36)40/h1-28H.
What are the key properties of 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline?
2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline has a molecular weight of 736.92 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline is sourced from PubChem (CID 134263605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).