5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole

C72H55Ir4N15S-4 — CID 157073724

About 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole

5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole (PubChem CID 157073724) has the molecular formula C72H55Ir4N15S-4 and a molecular weight of 1931.27 g/mol. Its IUPAC name is 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole
• PubChem CID: 157073724
• Molecular Formula: C72H55Ir4N15S-4
• Molecular Weight: 1931.27 g/mol
• Exact Mass: 1933.30
• IUPAC Name: 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole
• SMILES: Cc1cc(C)c(-n2nc(C#N)nc2-c2[c-]cc3sc4ccccc4c3c2)c(C)c1.[C-]#[N+]c1cc[c-]c(-c2nnc3n2CCCC3)c1.[C-]#[N+]c1cnc(-c2[c-]cc(C)cc2)n1-c1c(C)cccc1C.[C-]#[N+]c1nnc(-c2[c-]ccc(-c3ccccc3)c2)n1C.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C24H17N4S.C19H16N3.C16H11N4.C13H11N4.4Ir/c1-14-10-15(2)23(16(3)11-14)28-24(26-22(13-25)27-28)17-8-9-21-19(12-17)18-6-4-5-7-20(18)29-21;1-13-8-10-16(11-9-13)19-21-12-17(20-4)22(19)18-14(2)6-5-7-15(18)3;1-17-16-19-18-15(20(16)2)14-10-6-9-13(11-14)12-7-4-3-5-8-12;1-14-11-6-4-5-10(9-11)13-16-15-12-7-2-3-8-17(12)13;;;;/h4-7,9-12H,1-3H3;5-10,12H,1-3H3;3-9,11H,2H3;4,6,9H,2-3,7-8H2;;;;/q4*-1
• InChIKey: HQZSYLHCDSPHFJ-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 146.82 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.27
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole?

The IUPAC name of 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole (CID 157073724) is 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole.

What is the SMILES notation for 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole?

The canonical SMILES for 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole is Cc1cc(C)c(-n2nc(C#N)nc2-c2[c-]cc3sc4ccccc4c3c2)c(C)c1.[C-]#[N+]c1cc[c-]c(-c2nnc3n2CCCC3)c1.[C-]#[N+]c1cnc(-c2[c-]cc(C)cc2)n1-c1c(C)cccc1C.[C-]#[N+]c1nnc(-c2[c-]ccc(-c3ccccc3)c2)n1C.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole?

The InChIKey is HQZSYLHCDSPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N4S.C19H16N3.C16H11N4.C13H11N4.4Ir/c1-14-10-15(2)23(16(3)11-14)28-24(26-22(13-25)27-28)17-8-9-21-19(12-17)18-6-4-5-7-20(18)29-21;1-13-8-10-16(11-9-13)19-21-12-17(20-4)22(19)18-14(2)6-5-7-15(18)3;1-17-16-19-18-15(20(16)2)14-10-6-9-13(11-14)12-7-4-3-5-8-12;1-14-11-6-4-5-10(9-11)13-16-15-12-7-2-3-8-17(12)13;;;;/h4-7,9-12H,1-3H3;5-10,12H,1-3H3;3-9,11H,2H3;4,6,9H,2-3,7-8H2;;;;/q4*-1;;;;.

What are the key properties of 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole?

5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole has a molecular weight of 1931.27 g/mol, XLogP of 16.84, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3H-dibenzothiophen-3-id-2-yl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carbonitrile;1-(2,6-dimethylphenyl)-5-isocyano-2-(4-methylbenzene-6-id-1-yl)imidazole;tetrakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;3-isocyano-4-methyl-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole is sourced from PubChem (CID 157073724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).