tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)

C77H54F6Ir3N11O10-3 — CID 161348771

About tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)

tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid) (PubChem CID 161348771) has the molecular formula C77H54F6Ir3N11O10-3 and a molecular weight of 1983.98 g/mol. Its IUPAC name is tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)
• PubChem CID: 161348771
• Molecular Formula: C77H54F6Ir3N11O10-3
• Molecular Weight: 1983.98 g/mol
• Exact Mass: 1985.29
• IUPAC Name: tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)
• SMILES: COC(=O)c1c[c-]c(-c2ncc(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)cnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H17N2O4.C19H11F6N2.C19H11N4.3C6H5NO2.3Ir/c1-13-12-22-18(14-4-8-16(9-5-14)20(24)26-2)19(23-13)15-6-10-17(11-7-15)21(25)27-3;1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-13-12-22-18(15-5-3-14(11-20)4-6-15)19(23-13)16-7-9-17(21-2)10-8-16;3*8-6(9)5-3-1-2-4-7-5;;;/h4,6-12H,1-3H3;2,4-10H,1H3;3-5,7-10,12H,1H3;3*1-4H,(H,8,9);;;/q3*-1
• InChIKey: PWWQIZYUVDKOGV-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 308.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.98
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)?

The IUPAC name of tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid) (CID 161348771) is tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid).

What is the SMILES notation for tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)?

The canonical SMILES for tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid) is COC(=O)c1c[c-]c(-c2ncc(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)cnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)?

The InChIKey is PWWQIZYUVDKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O4.C19H11F6N2.C19H11N4.3C6H5NO2.3Ir/c1-13-12-22-18(14-4-8-16(9-5-14)20(24)26-2)19(23-13)15-6-10-17(11-7-15)21(25)27-3;1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-13-12-22-18(15-5-3-14(11-20)4-6-15)19(23-13)16-7-9-17(21-2)10-8-16;3*8-6(9)5-3-1-2-4-7-5;;;/h4,6-12H,1-3H3;2,4-10H,1H3;3-5,7-10,12H,1H3;3*1-4H,(H,8,9);;;/q3*-1;;;;;;.

What are the key properties of tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)?

tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid) has a molecular weight of 1983.98 g/mol, XLogP of 16.12, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid) is sourced from PubChem (CID 161348771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).