3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine

C96H67Ir3N22O2S2-4 — CID 160591742

About 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine

3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 160591742) has the molecular formula C96H67Ir3N22O2S2-4 and a molecular weight of 2201.53 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine
• PubChem CID: 160591742
• Molecular Formula: C96H67Ir3N22O2S2-4
• Molecular Weight: 2201.53 g/mol
• Exact Mass: 2202.42
• IUPAC Name: 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine
• SMILES: CN1C=CN(c2[c-]ccc(-c3ccncc3)c2)[CH-]1.O=[N+]([O-])c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCC4)nn1)CCC2.[c-]1ccc2c(sc3ccc(-c4cccs4)cc32)c1-c1ccccn1.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.c1cncc(-c2ccnc(-c3ccn[n-]3)c2)c1
• InChI: InChI=1S/C21H12NS2.C20H17N4.C15H13N3.C14H8N5O2.C13H8N5.C13H9N4.3Ir/c1-2-11-22-18(7-1)16-6-3-5-15-17-13-14(19-8-4-12-23-19)9-10-20(17)24-21(15)16;1-5-13-7-3-11-17(15(13)9-1)19-21-23-20(24-22-19)18-12-4-8-14-6-2-10-16(14)18;1-17-9-10-18(12-17)15-4-2-3-14(11-15)13-5-7-16-8-6-13;20-19(21)12-8-6-11(7-9-12)14-17-15-13(16-18-14)10-4-2-1-3-5-10;1-2-6-10(7-3-1)12-15-17-13(18-16-12)11-8-4-5-9-14-11;1-2-11(9-14-5-1)10-3-6-15-13(8-10)12-4-7-16-17-12;;;/h1-5,7-13H;3-4,7-8,11H,1-2,5-6,9-10H2;2-3,5-12H,1H3;1-6,8-9H;1-6,8-9H;1-9H;;;/q2*-1;-2;3*-1;;;+3
• InChIKey: OJXMOFXELOGAFL-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 295.74 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.53
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The IUPAC name of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 160591742) is 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine.

What is the SMILES notation for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The canonical SMILES for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine is CN1C=CN(c2[c-]ccc(-c3ccncc3)c2)[CH-]1.O=[N+]([O-])c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCC4)nn1)CCC2.[c-]1ccc2c(sc3ccc(-c4cccs4)cc32)c1-c1ccccn1.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.c1cncc(-c2ccnc(-c3ccn[n-]3)c2)c1.

What is the InChIKey of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The InChIKey is OJXMOFXELOGAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NS2.C20H17N4.C15H13N3.C14H8N5O2.C13H8N5.C13H9N4.3Ir/c1-2-11-22-18(7-1)16-6-3-5-15-17-13-14(19-8-4-12-23-19)9-10-20(17)24-21(15)16;1-5-13-7-3-11-17(15(13)9-1)19-21-23-20(24-22-19)18-12-4-8-14-6-2-10-16(14)18;1-17-9-10-18(12-17)15-4-2-3-14(11-15)13-5-7-16-8-6-13;20-19(21)12-8-6-11(7-9-12)14-17-15-13(16-18-14)10-4-2-1-3-5-10;1-2-6-10(7-3-1)12-15-17-13(18-16-12)11-8-4-5-9-14-11;1-2-11(9-14-5-1)10-3-6-15-13(8-10)12-4-7-16-17-12;;;/h1-5,7-13H;3-4,7-8,11H,1-2,5-6,9-10H2;2-3,5-12H,1H3;1-6,8-9H;1-6,8-9H;1-9H;;;/q2*-1;-2;3*-1;;;+3.

What are the key properties of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine?

3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 2201.53 g/mol, XLogP of 19.17, 13 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;bis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-pyrazol-2-id-3-yl-4-pyridin-3-ylpyridine;2-(8-thiophen-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 160591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).