2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C112H72BClF8N12O4 — CID 159798422

About 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 159798422) has the molecular formula C112H72BClF8N12O4 and a molecular weight of 1848.14 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 159798422
• Molecular Formula: C112H72BClF8N12O4
• Molecular Weight: 1848.14 g/mol
• Exact Mass: 1846.55
• IUPAC Name: 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: CC1(C)OB(c2cccc(-c3cc(-c4cccnc4)nc(-c4ccc5oc6ccc7ccccc7c6c5c4)n3)c2)OC1(C)C.Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1.Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccc(Cl)c3)n2)cc1
• InChI: InChI=1S/C53H30F4N6O.C37H30BN3O3.C22H12ClF4N3/c54-40-22-16-33(17-23-40)50-61-49(32-14-20-39(21-15-32)53(55,56)57)62-52(63-50)37-11-6-9-35(28-37)34-8-5-10-36(27-34)44-30-45(43-13-3-4-26-58-43)60-51(59-44)38-19-24-46-42(29-38)48-41-12-2-1-7-31(41)18-25-47(48)64-46;1-36(2)37(3,4)44-38(43-36)27-12-7-10-24(19-27)30-21-31(26-11-8-18-39-22-26)41-35(40-30)25-15-16-32-29(20-25)34-28-13-6-5-9-23(28)14-17-33(34)42-32;23-17-3-1-2-15(12-17)21-29-19(13-4-8-16(9-5-13)22(25,26)27)28-20(30-21)14-6-10-18(24)11-7-14/h1-30H;5-22H,1-4H3;1-12H
• InChIKey: NJLVTIAUVYNOKN-UHFFFAOYSA-N
• XLogP: 28.84
• TPSA: 199.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.14
LogP ≤ 5	28.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 159798422) is 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2cccc(-c3cc(-c4cccnc4)nc(-c4ccc5oc6ccc7ccccc7c6c5c4)n3)c2)OC1(C)C.Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1.Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccc(Cl)c3)n2)cc1.

What is the InChIKey of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is NJLVTIAUVYNOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F4N6O.C37H30BN3O3.C22H12ClF4N3/c54-40-22-16-33(17-23-40)50-61-49(32-14-20-39(21-15-32)53(55,56)57)62-52(63-50)37-11-6-9-35(28-37)34-8-5-10-36(27-34)44-30-45(43-13-3-4-26-58-43)60-51(59-44)38-19-24-46-42(29-38)48-41-12-2-1-7-31(41)18-25-47(48)64-46;1-36(2)37(3,4)44-38(43-36)27-12-7-10-24(19-27)30-21-31(26-11-8-18-39-22-26)41-35(40-30)25-15-16-32-29(20-25)34-28-13-6-5-9-23(28)14-17-33(34)42-32;23-17-3-1-2-15(12-17)21-29-19(13-4-8-16(9-5-13)22(25,26)27)28-20(30-21)14-6-10-18(24)11-7-14/h1-30H;5-22H,1-4H3;1-12H.

What are the key properties of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1848.14 g/mol, XLogP of 28.84, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(4-fluorophenyl)-4-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-10-yl-4-pyridin-3-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 159798422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).