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DGEDKYNWLUENSX-UHFFFAOYSA-N

C44H24F3N5S2 — CID 155049855

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)54-39)49-42(48-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)53-34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-24H
InChIKeyDGEDKYNWLUENSX-UHFFFAOYSA-N
MW743.84 g/mol
LogP12.75
Rot. Bonds5

About DGEDKYNWLUENSX-UHFFFAOYSA-N

DGEDKYNWLUENSX-UHFFFAOYSA-N (PubChem CID 155049855) has the molecular formula C44H24F3N5S2 and a molecular weight of 743.84 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound NameDGEDKYNWLUENSX-UHFFFAOYSA-N
PubChem CID155049855
Molecular FormulaC44H24F3N5S2
Molecular Weight743.84 g/mol
Exact Mass743.14
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)54-39)49-42(48-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)53-34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-24H
InChIKeyDGEDKYNWLUENSX-UHFFFAOYSA-N
XLogP12.75
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.84
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of DGEDKYNWLUENSX-UHFFFAOYSA-N?
The IUPAC name of DGEDKYNWLUENSX-UHFFFAOYSA-N (CID 155049855) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for DGEDKYNWLUENSX-UHFFFAOYSA-N?
The canonical SMILES for DGEDKYNWLUENSX-UHFFFAOYSA-N is FC(F)(F)c1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of DGEDKYNWLUENSX-UHFFFAOYSA-N?
The InChIKey is DGEDKYNWLUENSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)54-39)49-42(48-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)53-34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-24H.
What are the key properties of DGEDKYNWLUENSX-UHFFFAOYSA-N?
DGEDKYNWLUENSX-UHFFFAOYSA-N has a molecular weight of 743.84 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for DGEDKYNWLUENSX-UHFFFAOYSA-N is sourced from PubChem (CID 155049855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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