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

C180H101F4N21O4S4 — CID 159169158

About 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

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 (PubChem CID 159169158) has the molecular formula C180H101F4N21O4S4 and a molecular weight of 2826.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159169158
• Molecular Formula: C180H101F4N21O4S4
• Molecular Weight: 2826.19 g/mol
• Exact Mass: 2823.72
• IUPAC Name: 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
• SMILES: 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.[C-]#[N+]c1ccccc1-c1nc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)cc5c34)n2)cc1
• InChI: InChI=1S/C49H29N5OS.C44H24F3N5OS.C44H24N6OS.C43H24FN5OS/c1-4-14-30(15-5-1)43-45-44(36-22-10-11-25-41(36)56-45)51-48(50-43)35-21-12-20-33(28-35)34-26-27-39-38(29-34)42-37(23-13-24-40(42)55-39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32;45-44(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;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/h1-29H;1-24H;2-25H;1-24H
• InChIKey: KLLQMALQZLJASO-UHFFFAOYSA-N
• XLogP: 48.43
• TPSA: 314.72 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2826.19
LogP ≤ 5	48.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.[C-]#[N+]c1ccccc1-c1nc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)cc5c34)n2)cc1.

What is the InChIKey of 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?

The InChIKey is KLLQMALQZLJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS.C44H24F3N5OS.C44H24N6OS.C43H24FN5OS/c1-4-14-30(15-5-1)43-45-44(36-22-10-11-25-41(36)56-45)51-48(50-43)35-21-12-20-33(28-35)34-26-27-39-38(29-34)42-37(23-13-24-40(42)55-39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32;45-44(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;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/h1-29H;1-24H;2-25H;1-24H.

What are the key properties of 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?

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 has a molecular weight of 2826.19 g/mol, XLogP of 48.43, 21 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159169158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).