tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)

C98H74BF15Ir3N27SSi-15 — CID 159285588

About tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)

tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium) (PubChem CID 159285588) has the molecular formula C98H74BF15Ir3N27SSi-15 and a molecular weight of 2562.44 g/mol. Its IUPAC name is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium).

Molecular Properties

• Compound Name: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)
• PubChem CID: 159285588
• Molecular Formula: C98H74BF15Ir3N27SSi-15
• Molecular Weight: 2562.44 g/mol
• Exact Mass: 2563.49
• IUPAC Name: tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)
• 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[Si](C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Fc1c[c-]c(-c2cccc(Sc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H16BF5N4.C16H11F5N4Si.3C15H14N5.C14H5F5N4S.3Ir/c1-12-9-13(2)21(14(3)10-12)24(19-11-17(32-33-19)23(27,28)29)18-6-4-5-16(30-18)15-7-8-20(25)31-22(15)26;1-26(2,14-8-11(24-25-14)16(19,20)21)13-5-3-4-10(22-13)9-6-7-12(17)23-15(9)18;3*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-10-5-4-7(13(16)21-10)8-2-1-3-11(20-8)24-12-6-9(22-23-12)14(17,18)19;;;/h4-6,8-11H,1-3H3;3-5,7-8H,1-2H3;3*3-8,11-12H,1-2H3;1-3,5-6H;;;/q2*-2;3*-3;-2
• InChIKey: WPXWEGSDBUOGAJ-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 268.56 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2562.44
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)?

The IUPAC name of tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium) (CID 159285588) is tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium).

What is the SMILES notation for tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)?

The canonical SMILES for tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium) 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[Si](C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Fc1c[c-]c(-c2cccc(Sc3cc(C(F)(F)F)n[n-]3)n2)c(F)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);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)?

The InChIKey is WPXWEGSDBUOGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BF5N4.C16H11F5N4Si.3C15H14N5.C14H5F5N4S.3Ir/c1-12-9-13(2)21(14(3)10-12)24(19-11-17(32-33-19)23(27,28)29)18-6-4-5-16(30-18)15-7-8-20(25)31-22(15)26;1-26(2,14-8-11(24-25-14)16(19,20)21)13-5-3-4-10(22-13)9-6-7-12(17)23-15(9)18;3*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-10-5-4-7(13(16)21-10)8-2-1-3-11(20-8)24-12-6-9(22-23-12)14(17,18)19;;;/h4-6,8-11H,1-3H3;3-5,7-8H,1-2H3;3*3-8,11-12H,1-2H3;1-3,5-6H;;;/q2*-2;3*-3;-2;;;.

What are the key properties of tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium)?

tris(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium) has a molecular weight of 2562.44 g/mol, XLogP of 15.32, 16 rotatable bonds, 0 hydrogen bond donors, and 25 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);[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]-4H-pyridin-4-ide;tris(iridium) is sourced from PubChem (CID 159285588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).