tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

C126H86F9Ir3N34O-15 — CID 158600368

About tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (PubChem CID 158600368) has the molecular formula C126H86F9Ir3N34O-15 and a molecular weight of 2839.94 g/mol. Its IUPAC name is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

Molecular Properties

• Compound Name: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
• PubChem CID: 158600368
• Molecular Formula: C126H86F9Ir3N34O-15
• Molecular Weight: 2839.94 g/mol
• Exact Mass: 2840.66
• IUPAC Name: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.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(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(N(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H20F3N7.C26H15F3N6.C23H9F3N6O.3C15H14N5.3Ir/c1-18-12-19(2)31(20(3)13-18)42(30-16-27(39-40-30)32(33,34)35)29-7-5-6-28(38-29)41-25-10-8-21(17-36)14-23(25)24-15-22(37-4)9-11-26(24)41;1-25(2,22-13-23(34-33-22)26(27,28)29)21-5-4-6-24(32-21)35-19-9-7-15(14-30)11-17(19)18-12-16(31-3)8-10-20(18)35;1-28-14-6-8-18-16(10-14)15-9-13(12-27)5-7-17(15)32(18)20-3-2-4-21(29-20)33-22-11-19(30-31-22)23(24,25)26;3*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;4-8,10-13H,1-2H3;2-6,8-11H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3
• InChIKey: JSORPXGDOSZLGR-UHFFFAOYSA-N
• XLogP: 25.95
• TPSA: 341.60 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2839.94
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (CID 158600368) is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

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

The canonical SMILES for tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.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(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(N(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].

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

The InChIKey is JSORPXGDOSZLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F3N7.C26H15F3N6.C23H9F3N6O.3C15H14N5.3Ir/c1-18-12-19(2)31(20(3)13-18)42(30-16-27(39-40-30)32(33,34)35)29-7-5-6-28(38-29)41-25-10-8-21(17-36)14-23(25)24-15-22(37-4)9-11-26(24)41;1-25(2,22-13-23(34-33-22)26(27,28)29)21-5-4-6-24(32-21)35-19-9-7-15(14-30)11-17(19)18-12-16(31-3)8-10-20(18)35;1-28-14-6-8-18-16(10-14)15-9-13(12-27)5-7-17(15)32(18)20-3-2-4-21(29-20)33-22-11-19(30-31-22)23(24,25)26;3*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;4-8,10-13H,1-2H3;2-6,8-11H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3;;;.

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

tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile has a molecular weight of 2839.94 g/mol, XLogP of 25.95, 16 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-(2,4,6-trimethyl-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]anilino)-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile is sourced from PubChem (CID 158600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).