2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C44H24F3N5OS — CID 162235127

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)53-39)49-42(48-37)28-20-23-31-35(24-28)54-34-17-9-15-32(36(31)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-24H
InChIKeyWJAZUMGSAUGWFD-UHFFFAOYSA-N
MW727.77 g/mol
LogP12.28
Rot. Bonds5

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162235127) has the molecular formula C44H24F3N5OS and a molecular weight of 727.77 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID162235127
Molecular FormulaC44H24F3N5OS
Molecular Weight727.77 g/mol
Exact Mass727.17
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)53-39)49-42(48-37)28-20-23-31-35(24-28)54-34-17-9-15-32(36(31)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-24H
InChIKeyWJAZUMGSAUGWFD-UHFFFAOYSA-N
XLogP12.28
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-Methyl-4-(naphthalen-2-ylsulfanyl)[1]benzofuro[3,2-d]pyrimidine
CID 4444657
2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 137431974
4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148018353
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148256198
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148488438
2-[3-(4-Dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149171661
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153002987
4-(4-Fluoro-3,5-diphenylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153136546
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153253992
2-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155049865

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 162235127) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is FC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is WJAZUMGSAUGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)53-39)49-42(48-37)28-20-23-31-35(24-28)54-34-17-9-15-32(36(31)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 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.77 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162235127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).