bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide

C46H27F14Ir2N16-4 — CID 153425456

About bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide

bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide (PubChem CID 153425456) has the molecular formula C46H27F14Ir2N16-4 and a molecular weight of 1454.24 g/mol. Its IUPAC name is bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide.

Molecular Properties

• Compound Name: bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
• PubChem CID: 153425456
• Molecular Formula: C46H27F14Ir2N16-4
• Molecular Weight: 1454.24 g/mol
• Exact Mass: 1455.17
• IUPAC Name: bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
• SMILES: CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cnc(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)nc1.FC(F)(F)c1n[c-]c(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)cn1.[Ir+3].[Ir]
• InChI: InChI=1S/C13H5F6N6.C13H4F6N6.2C10H9FN2.2Ir/c14-12(15,16)6-4-20-9(21-5-6)7-2-1-3-8(22-7)10-23-11(25-24-10)13(17,18)19;14-12(15,16)10-20-4-6(5-21-10)7-2-1-3-8(22-7)9-23-11(25-24-9)13(17,18)19;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h1-5H;1-4H;2*2-4,6-8H,1H3;;/q-1;3*-2;;+3
• InChIKey: RWNASUZFJQVDMA-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 170.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.24
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?

The IUPAC name of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide (CID 153425456) is bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide.

What is the SMILES notation for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?

The canonical SMILES for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide is CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cnc(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)nc1.FC(F)(F)c1n[c-]c(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)cn1.[Ir+3].[Ir].

What is the InChIKey of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?

The InChIKey is RWNASUZFJQVDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F6N6.C13H4F6N6.2C10H9FN2.2Ir/c14-12(15,16)6-4-20-9(21-5-6)7-2-1-3-8(22-7)10-23-11(25-24-10)13(17,18)19;14-12(15,16)10-20-4-6(5-21-10)7-2-1-3-8(22-7)9-23-11(25-24-9)13(17,18)19;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h1-5H;1-4H;2*2-4,6-8H,1H3;;/q-1;3*-2;;+3.

What are the key properties of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?

bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide has a molecular weight of 1454.24 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide is sourced from PubChem (CID 153425456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).