(2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile

C97H27F11N38O3 — CID 160889217

About (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile

(2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile (PubChem CID 160889217) has the molecular formula C97H27F11N38O3 and a molecular weight of 1981.52 g/mol. Its IUPAC name is (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile
• PubChem CID: 160889217
• Molecular Formula: C97H27F11N38O3
• Molecular Weight: 1981.52 g/mol
• Exact Mass: 1980.30
• IUPAC Name: (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)nc(-c2nc3cc(C#N)c([N+]#[C-])cc3o2)n1.[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C(F)(F)F)cc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1
• InChI: InChI=1S/C34H9N15O.C32H11N13O.C31H7F11N10O/c1-15-5-22-23(6-16(15)11-35)43-29(42-22)19(14-38)30-47-32(28(41-4)31-44-24-7-17(12-36)20(39-2)9-25(24)45-31)49-33(48-30)34-46-26-8-18(13-37)21(40-3)10-27(26)50-34;1-15-8-21-22(9-16(15)12-33)39-27(38-21)18(14-35)28-43-30(45-31(44-28)32-42-19-6-4-5-7-25(19)46-32)26(37-3)29-40-23-10-17(13-34)20(36-2)11-24(23)41-29;1-8-3-13-14(4-10(8)30(37,38)39)46-24(45-13)9(7-43)25-50-27(22(44-2)26-47-15-5-11(31(40,41)42)12(32)6-16(15)48-26)52-28(51-25)29-49-21-19(35)17(33)18(34)20(36)23(21)53-29/h5-10H,1H3;4-11H,1H3;3-6H,1H3/b29-19-,31-28-;27-18-,29-26-;24-9-,26-22-
• InChIKey: SOASKKZXFGPDSY-AJGAWDPCSA-N
• XLogP: 11.64
• TPSA: 558.90 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 9
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.52
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile (CID 160889217) is (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile is [C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)nc(-c2nc3cc(C#N)c([N+]#[C-])cc3o2)n1.[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C(F)(F)F)cc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.

What is the InChIKey of (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile?

The InChIKey is SOASKKZXFGPDSY-AJGAWDPCSA-N. The full InChI is InChI=1S/C34H9N15O.C32H11N13O.C31H7F11N10O/c1-15-5-22-23(6-16(15)11-35)43-29(42-22)19(14-38)30-47-32(28(41-4)31-44-24-7-17(12-36)20(39-2)9-25(24)45-31)49-33(48-30)34-46-26-8-18(13-37)21(40-3)10-27(26)50-34;1-15-8-21-22(9-16(15)12-33)39-27(38-21)18(14-35)28-43-30(45-31(44-28)32-42-19-6-4-5-7-25(19)46-32)26(37-3)29-40-23-10-17(13-34)20(36-2)11-24(23)41-29;1-8-3-13-14(4-10(8)30(37,38)39)46-24(45-13)9(7-43)25-50-27(22(44-2)26-47-15-5-11(31(40,41)42)12(32)6-16(15)48-26)52-28(51-25)29-49-21-19(35)17(33)18(34)20(36)23(21)53-29/h5-10H,1H3;4-11H,1H3;3-6H,1H3/b29-19-,31-28-;27-18-,29-26-;24-9-,26-22-.

What are the key properties of (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile?

(2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile has a molecular weight of 1981.52 g/mol, XLogP of 11.64, 9 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile;2-[4-[(Z)-cyano-(5-cyano-6-methylbenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile;(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile is sourced from PubChem (CID 160889217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).