2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C44H24F3N5S2 — CID 155050577

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)53-39)49-43(48-36)33-16-9-15-31-30-23-20-28(24-35(30)54-38(31)33)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H
InChIKeyVNQCJAPRZFEYRD-UHFFFAOYSA-N
MW743.84 g/mol
LogP12.75
Rot. Bonds5

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050577) has the molecular formula C44H24F3N5S2 and a molecular weight of 743.84 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050577
Molecular FormulaC44H24F3N5S2
Molecular Weight743.84 g/mol
Exact Mass743.14
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)53-39)49-43(48-36)33-16-9-15-31-30-23-20-28(24-35(30)54-38(31)33)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H
InChIKeyVNQCJAPRZFEYRD-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

Analyze 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826080
4-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826084
2-[3,5-Di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-phenylpyrimidine
CID 89991574
4-[3,5-Di(dibenzothiophen-2-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine
CID 89991654
4-[3,5-Di(dibenzothiophen-4-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine
CID 89991930
2-[3,5-Di(dibenzothiophen-4-yl)phenyl]-4-(4-fluorophenyl)-6-phenylpyrimidine
CID 89992076
9-[4-[6-[4-(7-Fluorodibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 117659745
2-(4-Fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245242
4-Methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118245245
23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545707
5-Dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340764
11-Dibenzothiophen-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340770

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155050577) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is FC(F)(F)c1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VNQCJAPRZFEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)53-39)49-43(48-36)33-16-9-15-31-30-23-20-28(24-35(30)54-38(31)33)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine 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 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).