(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile

C28H4F6N10O — CID 156623426

IUPAC(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)c(C#N)c2=N1
InChIInChI=1S/C28H4F6N10O/c1-37-12-6-4-11(29)23-22(12)41-28(45-23)27-43-24(42-26(44-27)15-16(30)18(32)20(34)19(33)17(15)31)9-3-5-13-21(10(9)7-35)40-25(39-13)14(8-36)38-2/h3-6H/b25-14+
InChIKeyJGMOQLTYGVTXIH-AFUMVMLFSA-N
MW610.40 g/mol
LogP5.14
Rot. Bonds3

About (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile

(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (PubChem CID 156623426) has the molecular formula C28H4F6N10O and a molecular weight of 610.40 g/mol. Its IUPAC name is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
PubChem CID156623426
Molecular FormulaC28H4F6N10O
Molecular Weight610.40 g/mol
Exact Mass610.05
IUPAC Name(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)c(C#N)c2=N1
InChIInChI=1S/C28H4F6N10O/c1-37-12-6-4-11(29)23-22(12)41-28(45-23)27-43-24(42-26(44-27)15-16(30)18(32)20(34)19(33)17(15)31)9-3-5-13-21(10(9)7-35)40-25(39-13)14(8-36)38-2/h3-6H/b25-14+
InChIKeyJGMOQLTYGVTXIH-AFUMVMLFSA-N
XLogP5.14
TPSA145.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile?
The IUPAC name of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (CID 156623426) is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile?
The canonical SMILES for (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile is [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)c(C#N)c2=N1.
What is the InChIKey of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile?
The InChIKey is JGMOQLTYGVTXIH-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H4F6N10O/c1-37-12-6-4-11(29)23-22(12)41-28(45-23)27-43-24(42-26(44-27)15-16(30)18(32)20(34)19(33)17(15)31)9-3-5-13-21(10(9)7-35)40-25(39-13)14(8-36)38-2/h3-6H/b25-14+.
What are the key properties of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile?
(2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile has a molecular weight of 610.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyano(isocyano)methylidene]-5-[4-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 156623426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).