2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole

C83H24F19N23O9 — CID 157166470

About 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole

2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (PubChem CID 157166470) has the molecular formula C83H24F19N23O9 and a molecular weight of 1848.22 g/mol. Its IUPAC name is 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
• PubChem CID: 157166470
• Molecular Formula: C83H24F19N23O9
• Molecular Weight: 1848.22 g/mol
• Exact Mass: 1847.18
• IUPAC Name: 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
• SMILES: Cc1c(F)c(F)c2nc(-c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)oc2c1F.Cc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(C)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.[C-]#[N+]c1cc2oc(-c3nc(-c4nc5cc(C#N)c(C)cc5o4)nc(-c4nc5cc([N+]#[C-])c([N+]#[C-])cc5o4)n3)nc2cc1C#N
• InChI: InChI=1S/C30H9N11O3.C28H12F8N6O3.C25H3F11N6O3/c1-13-5-22-19(6-14(13)11-31)36-28(42-22)25-39-26(29-37-20-7-15(12-32)16(33-2)9-23(20)43-29)41-27(40-25)30-38-21-8-17(34-3)18(35-4)10-24(21)44-30;1-9-4-18-16(5-11(9)27(31,32)33)38-25(43-18)22-40-21(24-37-15-3-10(2)13(29)7-19(15)44-24)41-23(42-22)26-39-17-6-12(28(34,35)36)14(30)8-20(17)45-26;1-2-3(26)9(32)14-17(4(2)27)43-23(37-14)20-40-21(24-38-15-10(33)5(28)7(30)12(35)18(15)44-24)42-22(41-20)25-39-16-11(34)6(29)8(31)13(36)19(16)45-25/h5-10H,1H3;3-8H,1-2H3;1H3
• InChIKey: AMYWLBRARJAYRE-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 410.94 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.22
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (CID 157166470) is 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is Cc1c(F)c(F)c2nc(-c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)oc2c1F.Cc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(C)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.[C-]#[N+]c1cc2oc(-c3nc(-c4nc5cc(C#N)c(C)cc5o4)nc(-c4nc5cc([N+]#[C-])c([N+]#[C-])cc5o4)n3)nc2cc1C#N.

What is the InChIKey of 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The InChIKey is AMYWLBRARJAYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H9N11O3.C28H12F8N6O3.C25H3F11N6O3/c1-13-5-22-19(6-14(13)11-31)36-28(42-22)25-39-26(29-37-20-7-15(12-32)16(33-2)9-23(20)43-29)41-27(40-25)30-38-21-8-17(34-3)18(35-4)10-24(21)44-30;1-9-4-18-16(5-11(9)27(31,32)33)38-25(43-18)22-40-21(24-37-15-3-10(2)13(29)7-19(15)44-24)41-23(42-22)26-39-17-6-12(28(34,35)36)14(30)8-20(17)45-26;1-2-3(26)9(32)14-17(4(2)27)43-23(37-14)20-40-21(24-38-15-10(33)5(28)7(30)12(35)18(15)44-24)42-22(41-20)25-39-16-11(34)6(29)8(31)13(36)19(16)45-25/h5-10H,1H3;3-8H,1-2H3;1H3.

What are the key properties of 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?

2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole has a molecular weight of 1848.22 g/mol, XLogP of 22.36, 9 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 157166470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).