4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide

C123H111Ir3N9-3 — CID 158602905

About 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide

4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide (PubChem CID 158602905) has the molecular formula C123H111Ir3N9-3 and a molecular weight of 2291.95 g/mol. Its IUPAC name is 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide.

Molecular Properties

• Compound Name: 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide
• PubChem CID: 158602905
• Molecular Formula: C123H111Ir3N9-3
• Molecular Weight: 2291.95 g/mol
• Exact Mass: 2292.79
• IUPAC Name: 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide
• SMILES: CC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]ccc3c4ccccc4n(CC(C)C)c23)c1.[CH2-]c1ccccc1-c1cc(CC)c(-c2ccccc2)c[n+]1[CH2-].[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/C22H21N2.2C21H19N2.C21H20N.2C19H16N.3Ir/c1-15(2)14-24-21-10-5-4-7-17(21)18-8-6-9-19(22(18)24)20-13-16(3)11-12-23-20;1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;1-4-17-14-21(19-13-9-8-10-16(19)2)22(3)15-20(17)18-11-6-5-7-12-18;2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;;;/h4-8,10-13,15H,14H2,1-3H3;2*3-9,11-13,15H,14H2,1-2H3;5-15H,2-4H2,1H3;2*3-11,13-14H,2H2,1H3;;;/q6*-1;;;+3
• InChIKey: QAIWTKLGMAIHLB-UHFFFAOYSA-N
• XLogP: 30.49
• TPSA: 83.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2291.95
LogP ≤ 5	30.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide?

The IUPAC name of 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide (CID 158602905) is 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide.

What is the SMILES notation for 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide?

The canonical SMILES for 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide is CC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]ccc3c4ccccc4n(CC(C)C)c23)c1.[CH2-]c1ccccc1-c1cc(CC)c(-c2ccccc2)c[n+]1[CH2-].[Ir+3].[Ir].[Ir].

What is the InChIKey of 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide?

The InChIKey is QAIWTKLGMAIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2.2C21H19N2.C21H20N.2C19H16N.3Ir/c1-15(2)14-24-21-10-5-4-7-17(21)18-8-6-9-19(22(18)24)20-13-16(3)11-12-23-20;1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;1-4-17-14-21(19-13-9-8-10-16(19)2)22(3)15-20(17)18-11-6-5-7-12-18;2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;;;/h4-8,10-13,15H,14H2,1-3H3;2*3-9,11-13,15H,14H2,1-2H3;5-15H,2-4H2,1H3;2*3-11,13-14H,2H2,1H3;;;/q6*-1;;;+3.

What are the key properties of 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide?

4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide has a molecular weight of 2291.95 g/mol, XLogP of 30.49, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide is sourced from PubChem (CID 158602905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).