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

C175H96F4N22O4S4 — CID 158951677

IUPAC3-[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
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.N#Cc1cccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12
InChIInChI=1S/C44H24F3N5OS.2C44H24N6OS.C43H24FN5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)54-39)49-42(48-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)53-33)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27;1-45-33-20-10-8-17-29(33)38-40-39(30-18-9-11-22-36(30)52-40)47-43(46-38)28-23-24-34-32(25-28)37-31(19-12-21-35(37)51-34)44-49-41(26-13-4-2-5-14-26)48-42(50-44)27-15-6-3-7-16-27;45-25-26-11-9-16-29(23-26)38-40-39(31-17-7-8-20-36(31)52-40)47-43(46-38)30-21-22-34-33(24-30)37-32(18-10-19-35(37)51-34)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28;44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)51-39)46-42(45-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)50-33)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;2-25H;1-24H;1-24H
InChIKeyJLMUBMOVLVSOFG-UHFFFAOYSA-N
MW2775.10 g/mol
LogP46.64
Rot. Bonds20

About 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

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 (PubChem CID 158951677) has the molecular formula C175H96F4N22O4S4 and a molecular weight of 2775.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158951677
Molecular FormulaC175H96F4N22O4S4
Molecular Weight2775.10 g/mol
Exact Mass2772.68
IUPAC Name3-[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
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.N#Cc1cccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12
InChIInChI=1S/C44H24F3N5OS.2C44H24N6OS.C43H24FN5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)54-39)49-42(48-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)53-33)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27;1-45-33-20-10-8-17-29(33)38-40-39(30-18-9-11-22-36(30)52-40)47-43(46-38)28-23-24-34-32(25-28)37-31(19-12-21-35(37)51-34)44-49-41(26-13-4-2-5-14-26)48-42(50-44)27-15-6-3-7-16-27;45-25-26-11-9-16-29(23-26)38-40-39(31-17-7-8-20-36(31)52-40)47-43(46-38)30-21-22-34-33(24-30)37-32(18-10-19-35(37)51-34)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28;44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)51-39)46-42(45-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)50-33)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;2-25H;1-24H;1-24H
InChIKeyJLMUBMOVLVSOFG-UHFFFAOYSA-N
XLogP46.64
TPSA338.51 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002775.10
LogP ≤ 546.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.Fc1ccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.N#Cc1cccc(-c2nc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12.
What is the InChIKey of 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?
The InChIKey is JLMUBMOVLVSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5OS.2C44H24N6OS.C43H24FN5OS/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)54-39)49-42(48-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)53-33)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27;1-45-33-20-10-8-17-29(33)38-40-39(30-18-9-11-22-36(30)52-40)47-43(46-38)28-23-24-34-32(25-28)37-31(19-12-21-35(37)51-34)44-49-41(26-13-4-2-5-14-26)48-42(50-44)27-15-6-3-7-16-27;45-25-26-11-9-16-29(23-26)38-40-39(31-17-7-8-20-36(31)52-40)47-43(46-38)30-21-22-34-33(24-30)37-32(18-10-19-35(37)51-34)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28;44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-17-35(30)51-39)46-42(45-37)28-20-23-33-32(24-28)36-31(15-9-16-34(36)50-33)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H;2-25H;1-24H;1-24H.
What are the key properties of 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?
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 has a molecular weight of 2775.10 g/mol, XLogP of 46.64, 20 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158951677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).