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

C29H7F5N10O — CID 160557704

IUPAC(2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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(C)c5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)c(C#N)c2=N1
InChIInChI=1S/C29H7F5N10O/c1-10-4-6-13(37-2)23-24(10)45-29(41-23)28-43-25(42-27(44-28)16-17(30)19(32)21(34)20(33)18(16)31)11-5-7-14-22(12(11)8-35)40-26(39-14)15(9-36)38-3/h4-7H,1H3/b26-15+
InChIKeyGYQRVCIUQPYWDB-CVKSISIWSA-N
MW606.43 g/mol
LogP5.30
Rot. Bonds3

About (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (PubChem CID 160557704) has the molecular formula C29H7F5N10O and a molecular weight of 606.43 g/mol. Its IUPAC name is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
PubChem CID160557704
Molecular FormulaC29H7F5N10O
Molecular Weight606.43 g/mol
Exact Mass606.07
IUPAC Name(2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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(C)c5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)c(C#N)c2=N1
InChIInChI=1S/C29H7F5N10O/c1-10-4-6-13(37-2)23-24(10)45-29(41-23)28-43-25(42-27(44-28)16-17(30)19(32)21(34)20(33)18(16)31)11-5-7-14-22(12(11)8-35)40-26(39-14)15(9-36)38-3/h4-7H,1H3/b26-15+
InChIKeyGYQRVCIUQPYWDB-CVKSISIWSA-N
XLogP5.30
TPSA145.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 55.30
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-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (CID 160557704) is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-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(C)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-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile?
The InChIKey is GYQRVCIUQPYWDB-CVKSISIWSA-N. The full InChI is InChI=1S/C29H7F5N10O/c1-10-4-6-13(37-2)23-24(10)45-29(41-23)28-43-25(42-27(44-28)16-17(30)19(32)21(34)20(33)18(16)31)11-5-7-14-22(12(11)8-35)40-26(39-14)15(9-36)38-3/h4-7H,1H3/b26-15+.
What are the key properties of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-isocyano-7-methyl-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-(4-isocyano-7-methyl-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 606.43 g/mol, XLogP of 5.30, 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-(4-isocyano-7-methyl-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 160557704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).