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

C52H40B3BrF8N10O6 — CID 162111536

About 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

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 (PubChem CID 162111536) has the molecular formula C52H40B3BrF8N10O6 and a molecular weight of 1165.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162111536
• Molecular Formula: C52H40B3BrF8N10O6
• Molecular Weight: 1165.28 g/mol
• Exact Mass: 1164.25
• IUPAC Name: 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
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]/C(=C1/N=c2ccc(B3OC(C)(C)C(C)(C)O3)c([N+]#[C-])c2=N1)c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]/C(=C1/N=c2ccc(Br)c([N+]#[C-])c2=N1)c1c(F)c(F)c(C#N)c(F)c1F
• InChI: InChI=1S/C23H14BF4N5O2.C17H2BrF4N5.C12H24B2O4/c1-22(2)23(3,4)35-24(34-22)11-7-8-12-19(18(11)30-5)33-21(32-12)20(31-6)13-16(27)14(25)10(9-29)15(26)17(13)28;1-24-14-7(18)3-4-8-15(14)27-17(26-8)16(25-2)9-12(21)10(19)6(5-23)11(20)13(9)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-8H,1-4H3;3-4H;1-8H3/b21-20-;17-16-
• InChIKey: ZGFFHRLVXDZWFU-HWVZHNAOSA-N
• XLogP: 9.64
• TPSA: 169.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.28
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]/C(=C1/N=c2ccc(B3OC(C)(C)C(C)(C)O3)c([N+]#[C-])c2=N1)c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]/C(=C1/N=c2ccc(Br)c([N+]#[C-])c2=N1)c1c(F)c(F)c(C#N)c(F)c1F.

What is the InChIKey of 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?

The InChIKey is ZGFFHRLVXDZWFU-HWVZHNAOSA-N. The full InChI is InChI=1S/C23H14BF4N5O2.C17H2BrF4N5.C12H24B2O4/c1-22(2)23(3,4)35-24(34-22)11-7-8-12-19(18(11)30-5)33-21(32-12)20(31-6)13-16(27)14(25)10(9-29)15(26)17(13)28;1-24-14-7(18)3-4-8-15(14)27-17(26-8)16(25-2)9-12(21)10(19)6(5-23)11(20)13(9)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-8H,1-4H3;3-4H;1-8H3/b21-20-;17-16-;.

What are the key properties of 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?

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 has a molecular weight of 1165.28 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162111536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).