N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine

C118H103F4Ir5N19O4-5 — CID 162275095

About N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine

N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine (PubChem CID 162275095) has the molecular formula C118H103F4Ir5N19O4-5 and a molecular weight of 2888.33 g/mol. Its IUPAC name is N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine
• PubChem CID: 162275095
• Molecular Formula: C118H103F4Ir5N19O4-5
• Molecular Weight: 2888.33 g/mol
• Exact Mass: 2890.66
• IUPAC Name: N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine
• SMILES: CCc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.[c-]1ccccc1-c1ccccn1.c1ccc(CN(CCCN(Cc2ncc[n-]2)C[n+]2ccc[n-]2)Cc2ncc[n-]2)nc1
• InChI: InChI=1S/C41H36N3O2.C22H16N2O2.C21H25N9.C13H12N.C11H8N.C10H6F4N3.5Ir/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;;;;;/h5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;1-14,25-26H;1-3,5-11,14H,4,12-13,15-18H2;3-7,9-10H,2H2,1H3;1-6,8-9H;1-4H,6H2;;;;;/q-3;;-2;3*-1;;;;;+3
• InChIKey: LFBOBJVIELDGQI-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 271.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.33
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?

The IUPAC name of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine (CID 162275095) is N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine.

What is the SMILES notation for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?

The canonical SMILES for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine is CCc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.[c-]1ccccc1-c1ccccn1.c1ccc(CN(CCCN(Cc2ncc[n-]2)C[n+]2ccc[n-]2)Cc2ncc[n-]2)nc1.

What is the InChIKey of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?

The InChIKey is LFBOBJVIELDGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N3O2.C22H16N2O2.C21H25N9.C13H12N.C11H8N.C10H6F4N3.5Ir/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;;;;;/h5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;1-14,25-26H;1-3,5-11,14H,4,12-13,15-18H2;3-7,9-10H,2H2,1H3;1-6,8-9H;1-4H,6H2;;;;;/q-3;;-2;3*-1;;;;;+3.

What are the key properties of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?

N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine has a molecular weight of 2888.33 g/mol, XLogP of 23.41, 35 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);iridium(3+);2-phenylpyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162275095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).