(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H40B3BrF10N8O6 — CID 158429056

IUPAC(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2C#N)=N/C(=C(/C#N)c2c(F)c(F)c(F)c(F)c2F)N=3)OC1(C)C.N#C/C(=C1\N=c2ccc(Br)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14BF5N4O2.C16H2BrF5N4.C12H24B2O4/c1-21(2)22(3,4)34-23(33-21)11-5-6-12-19(9(11)7-29)32-20(31-12)10(8-30)13-14(24)16(26)18(28)17(27)15(13)25;17-7-1-2-8-15(5(7)3-23)26-16(25-8)6(4-24)9-10(18)12(20)14(22)13(21)11(9)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-6H,1-4H3;1-2H;1-8H3/b20-10-;16-6-;
InChIKeyHBKSZVWVAAJDTM-UZMMSRINSA-N
MW1151.24 g/mol
LogP8.11
Rot. Bonds4

About (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158429056) has the molecular formula C50H40B3BrF10N8O6 and a molecular weight of 1151.24 g/mol. Its IUPAC name is (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158429056
Molecular FormulaC50H40B3BrF10N8O6
Molecular Weight1151.24 g/mol
Exact Mass1150.24
IUPAC Name(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2C#N)=N/C(=C(/C#N)c2c(F)c(F)c(F)c(F)c2F)N=3)OC1(C)C.N#C/C(=C1\N=c2ccc(Br)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14BF5N4O2.C16H2BrF5N4.C12H24B2O4/c1-21(2)22(3,4)34-23(33-21)11-5-6-12-19(9(11)7-29)32-20(31-12)10(8-30)13-14(24)16(26)18(28)17(27)15(13)25;17-7-1-2-8-15(5(7)3-23)26-16(25-8)6(4-24)9-10(18)12(20)14(22)13(21)11(9)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-6H,1-4H3;1-2H;1-8H3/b20-10-;16-6-;
InChIKeyHBKSZVWVAAJDTM-UZMMSRINSA-N
XLogP8.11
TPSA199.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.24
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-[(Z)-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;2,3,5,6-tetrafluoro-4-[(Z)-isocyano-[4-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-ylidene]methyl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162111536
6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 130141581
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate
CID 157397426
methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158468803
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
4-bromo-2,6-difluorobenzonitrile;2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 68961005
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71258040
2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164995370
N-(2-bromo-5-chlorophenyl)acetamide;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159648764

Frequently Asked Questions

What is the IUPAC name of (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158429056) is (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2C#N)=N/C(=C(/C#N)c2c(F)c(F)c(F)c(F)c2F)N=3)OC1(C)C.N#C/C(=C1\N=c2ccc(Br)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is HBKSZVWVAAJDTM-UZMMSRINSA-N. The full InChI is InChI=1S/C22H14BF5N4O2.C16H2BrF5N4.C12H24B2O4/c1-21(2)22(3,4)34-23(33-21)11-5-6-12-19(9(11)7-29)32-20(31-12)10(8-30)13-14(24)16(26)18(28)17(27)15(13)25;17-7-1-2-8-15(5(7)3-23)26-16(25-8)6(4-24)9-10(18)12(20)14(22)13(21)11(9)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-6H,1-4H3;1-2H;1-8H3/b20-10-;16-6-;.
What are the key properties of (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
(2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1151.24 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-bromo-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158429056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).