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

C42H24N2OS — CID 134273469

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2ccc3oc4nc5ccc(-c6cccc7ccccc67)cc5nc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C42H24N2OS/c1-2-12-30-25(8-1)9-6-14-31(30)29-18-20-36-37(24-29)43-40-35-23-27(19-21-38(35)45-42(40)44-36)26-10-5-11-28(22-26)32-15-7-16-34-33-13-3-4-17-39(33)46-41(32)34/h1-24H
InChIKeyMKTOELCVEAGDAX-UHFFFAOYSA-N
MW604.73 g/mol
LogP12.05
Rot. Bonds3

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

2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline (PubChem CID 134273469) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline
PubChem CID134273469
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2ccc3oc4nc5ccc(-c6cccc7ccccc67)cc5nc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C42H24N2OS/c1-2-12-30-25(8-1)9-6-14-31(30)29-18-20-36-37(24-29)43-40-35-23-27(19-21-38(35)45-42(40)44-36)26-10-5-11-28(22-26)32-15-7-16-34-33-13-3-4-17-39(33)46-41(32)34/h1-24H
InChIKeyMKTOELCVEAGDAX-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline (CID 134273469) is 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline is c1cc(-c2ccc3oc4nc5ccc(-c6cccc7ccccc67)cc5nc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline?
The InChIKey is MKTOELCVEAGDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-2-12-30-25(8-1)9-6-14-31(30)29-18-20-36-37(24-29)43-40-35-23-27(19-21-38(35)45-42(40)44-36)26-10-5-11-28(22-26)32-15-7-16-34-33-13-3-4-17-39(33)46-41(32)34/h1-24H.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline?
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline is sourced from PubChem (CID 134273469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).