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

C125H86BF9Ir3N33SSi-15 — CID 159960033

About tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-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);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 159960033) has the molecular formula C125H86BF9Ir3N33SSi-15 and a molecular weight of 2868.89 g/mol. Its IUPAC name is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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: 159960033
• Molecular Formula: C125H86BF9Ir3N33SSi-15
• Molecular Weight: 2868.89 g/mol
• Exact Mass: 2869.62
• IUPAC Name: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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.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(B(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(Sc2cc(C(F)(F)F)n[n-]2)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H20BF3N6.C25H15F3N6Si.C23H9F3N6S.3C15H14N5.3Ir/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;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;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,2-3H3;2-6,8-11H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3
• InChIKey: TVMVXUOZFDZJMT-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 329.13 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2868.89
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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 tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 159960033) is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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.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(B(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(Sc2cc(C(F)(F)F)n[n-]2)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(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);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 TVMVXUOZFDZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BF3N6.C25H15F3N6Si.C23H9F3N6S.3C15H14N5.3Ir/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;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;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,2-3H3;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);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-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);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 2868.89 g/mol, XLogP of 21.85, 16 rotatable bonds, 0 hydrogen bond donors, and 28 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);9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;tris(iridium);6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile;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 159960033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).