2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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

C131H72F4N16OS5 — CID 162235126

IUPAC2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1.N#Cc1ccccc1-c1nc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12
InChIInChI=1S/C44H24F3N5OS.C44H24N6S2.C43H24FN5S2/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;45-25-29-16-7-8-17-30(29)38-40-39(32-18-9-10-20-34(32)52-40)47-43(46-38)28-22-23-31-36(24-28)51-35-21-11-19-33(37(31)35)44-49-41(26-12-3-1-4-13-26)48-42(50-44)27-14-5-2-6-15-27;44-29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)51-39)46-42(45-37)28-20-23-30-35(24-28)50-34-17-9-15-32(36(30)34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;1-24H;1-24H
InChIKeyZVYNCAUOPNVVNC-UHFFFAOYSA-N
MW2122.45 g/mol
LogP35.76
Rot. Bonds15

About 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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

2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 162235126) has the molecular formula C131H72F4N16OS5 and a molecular weight of 2122.45 g/mol. Its IUPAC name is 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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.

Molecular Properties

Compound Name2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 CID162235126
Molecular FormulaC131H72F4N16OS5
Molecular Weight2122.45 g/mol
Exact Mass2120.46
IUPAC Name2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1.N#Cc1ccccc1-c1nc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12
InChIInChI=1S/C44H24F3N5OS.C44H24N6S2.C43H24FN5S2/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;45-25-29-16-7-8-17-30(29)38-40-39(32-18-9-10-20-34(32)52-40)47-43(46-38)28-22-23-31-36(24-28)51-35-21-11-19-33(37(31)35)44-49-41(26-12-3-1-4-13-26)48-42(50-44)27-14-5-2-6-15-27;44-29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)51-39)46-42(45-37)28-20-23-30-35(24-28)50-34-17-9-15-32(36(30)34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;1-24H;1-24H
InChIKeyZVYNCAUOPNVVNC-UHFFFAOYSA-N
XLogP35.76
TPSA230.28 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.45
LogP ≤ 535.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 with MolForge

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Related Compounds

3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 157080266
2-[2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;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 157631137
3-[2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine;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 158951677
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;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 159169158
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
6-[6-(2,4-Diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 172624884
4-[4-(2-Dibenzothiophen-4-ylphenyl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 117625211
4-(3-Dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 117625212
4-[4-[3-([1]Benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118245317
4-[4-[4-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245411
4-[3-[4-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245413
4-[4-[4-([1]Benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118245431

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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?
The IUPAC name of 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 (CID 162235126) is 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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.
What is the SMILES notation for 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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?
The canonical SMILES for 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 is FC(F)(F)c1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2oc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1.N#Cc1ccccc1-c1nc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12.
What is the InChIKey of 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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?
The InChIKey is ZVYNCAUOPNVVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5OS.C44H24N6S2.C43H24FN5S2/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;45-25-29-16-7-8-17-30(29)38-40-39(32-18-9-10-20-34(32)52-40)47-43(46-38)28-22-23-31-36(24-28)51-35-21-11-19-33(37(31)35)44-49-41(26-12-3-1-4-13-26)48-42(50-44)27-14-5-2-6-15-27;44-29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)51-39)46-42(45-37)28-20-23-30-35(24-28)50-34-17-9-15-32(36(30)34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;1-24H;1-24H.
What are the key properties of 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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?
2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 2122.45 g/mol, XLogP of 35.76, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[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 is sourced from PubChem (CID 162235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).