3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

C47H34BF3IrN11-5 — CID 155645259

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (PubChem CID 155645259) has the molecular formula C47H34BF3IrN11-5 and a molecular weight of 1012.89 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

Molecular Properties

• Compound Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
• PubChem CID: 155645259
• Molecular Formula: C47H34BF3IrN11-5
• Molecular Weight: 1012.89 g/mol
• Exact Mass: 1013.27
• IUPAC Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[Ir]
• InChI: InChI=1S/C32H20BF3N6.C15H14N5.Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h5-9,11-16H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3
• InChIKey: QAJVFAVEMIABBD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 109.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.89
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (CID 155645259) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[Ir].

What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The InChIKey is QAJVFAVEMIABBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BF3N6.C15H14N5.Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h5-9,11-16H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;.

What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile has a molecular weight of 1012.89 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile is sourced from PubChem (CID 155645259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).