tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide

C132H105Ir6N26O4S2-5 — CID 157183360

About tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide

tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide (PubChem CID 157183360) has the molecular formula C132H105Ir6N26O4S2-5 and a molecular weight of 3336.91 g/mol. Its IUPAC name is tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide.

Molecular Properties

• Compound Name: tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide
• PubChem CID: 157183360
• Molecular Formula: C132H105Ir6N26O4S2-5
• Molecular Weight: 3336.91 g/mol
• Exact Mass: 3339.61
• IUPAC Name: tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide
• SMILES: COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]ccnc1.Cn1cnnc1-c1[c-]nsc1.O=C=Nc1ccc(N2C=CN(c3[c-]csc3)[CH-]2)cc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cncnc1-n1cccn1
• InChI: InChI=1S/3C16H13N2O.3C16H13N2.C14H9N3OS.C9H8N3.C7H5N4.C6H5N4S.6Ir/c3*1-19-15-9-7-14(8-10-15)18-12-11-17-16(18)13-5-3-2-4-6-13;3*1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;18-10-15-12-1-3-13(4-2-12)16-6-7-17(11-16)14-5-8-19-9-14;1-12-6-5-11-9(12)8-3-2-4-10-7-8;1-3-10-11(5-1)7-2-4-8-6-9-7;1-10-4-7-9-6(10)5-2-8-11-3-5;;;;;;/h3*2-5,7-12H,1H3;3*2-8,10-12H,1H3;1-4,6-9,11H;2,4-7H,1H3;1,3-6H;3-4H,1H3;;;;;;/q6*-1;-2;3*-1;;;;;2*+3
• InChIKey: WWBIMALRVZVYKR-UHFFFAOYSA-N
• XLogP: 26.89
• TPSA: 288.43 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3336.91
LogP ≤ 5	26.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The IUPAC name of tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide (CID 157183360) is tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide.

What is the SMILES notation for tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The canonical SMILES for tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide is COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]ccnc1.Cn1cnnc1-c1[c-]nsc1.O=C=Nc1ccc(N2C=CN(c3[c-]csc3)[CH-]2)cc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cncnc1-n1cccn1.

What is the InChIKey of tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The InChIKey is WWBIMALRVZVYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13N2O.3C16H13N2.C14H9N3OS.C9H8N3.C7H5N4.C6H5N4S.6Ir/c3*1-19-15-9-7-14(8-10-15)18-12-11-17-16(18)13-5-3-2-4-6-13;3*1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;18-10-15-12-1-3-13(4-2-12)16-6-7-17(11-16)14-5-8-19-9-14;1-12-6-5-11-9(12)8-3-2-4-10-7-8;1-3-10-11(5-1)7-2-4-8-6-9-7;1-10-4-7-9-6(10)5-2-8-11-3-5;;;;;;/h3*2-5,7-12H,1H3;3*2-8,10-12H,1H3;1-4,6-9,11H;2,4-7H,1H3;1,3-6H;3-4H,1H3;;;;;;/q6*-1;-2;3*-1;;;;;2*+3.

What are the key properties of tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide has a molecular weight of 3336.91 g/mol, XLogP of 26.89, 21 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);bis(iridium(3+));1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;tris(1-(4-methoxyphenyl)-2-phenylimidazole);3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tris(1-(2-methylphenyl)-2-phenylimidazole);4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;4-pyrazol-1-yl-5H-pyrimidin-5-ide is sourced from PubChem (CID 157183360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).