2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

C44H24N2OS2 — CID 176818467

IUPAC2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2sc2c4ccccc4c(-c4nc(-c5cccc6sc7ccccc7c56)nc5c4oc4ccccc45)cc32)cc1
InChIInChI=1S/C44H24N2OS2/c1-2-12-25(13-3-1)26-18-10-19-29-34-24-33(27-14-4-5-15-28(27)43(34)49-42(26)29)40-41-39(30-16-6-8-21-35(30)47-41)45-44(46-40)32-20-11-23-37-38(32)31-17-7-9-22-36(31)48-37/h1-24H
InChIKeyMWLLEDHJGQUWSD-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.27
Rot. Bonds3

About 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176818467) has the molecular formula C44H24N2OS2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID176818467
Molecular FormulaC44H24N2OS2
Molecular Weight660.82 g/mol
Exact Mass660.13
IUPAC Name2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2sc2c4ccccc4c(-c4nc(-c5cccc6sc7ccccc7c56)nc5c4oc4ccccc45)cc32)cc1
InChIInChI=1S/C44H24N2OS2/c1-2-12-25(13-3-1)26-18-10-19-29-34-24-33(27-14-4-5-15-28(27)43(34)49-42(26)29)40-41-39(30-16-6-8-21-35(30)47-41)45-44(46-40)32-20-11-23-37-38(32)31-17-7-9-22-36(31)48-37/h1-24H
InChIKeyMWLLEDHJGQUWSD-UHFFFAOYSA-N
XLogP13.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309403
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 153309418
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146962855
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159827583
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309597
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
2-[4-dibenzothiophen-1-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146648179
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978385
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519215
4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176853530
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153196260

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 176818467) is 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc3c2sc2c4ccccc4c(-c4nc(-c5cccc6sc7ccccc7c56)nc5c4oc4ccccc45)cc32)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MWLLEDHJGQUWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2OS2/c1-2-12-25(13-3-1)26-18-10-19-29-34-24-33(27-14-4-5-15-28(27)43(34)49-42(26)29)40-41-39(30-16-6-8-21-35(30)47-41)45-44(46-40)32-20-11-23-37-38(32)31-17-7-9-22-36(31)48-37/h1-24H.
What are the key properties of 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 660.82 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176818467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).