bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine

C106H81Ir3N20O2-4 — CID 162261570

About bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine

bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine (PubChem CID 162261570) has the molecular formula C106H81Ir3N20O2-4 and a molecular weight of 2243.60 g/mol. Its IUPAC name is bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine.

Molecular Properties

• Compound Name: bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine
• PubChem CID: 162261570
• Molecular Formula: C106H81Ir3N20O2-4
• Molecular Weight: 2243.60 g/mol
• Exact Mass: 2244.58
• IUPAC Name: bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccccc32)c1.O=[N+]([O-])c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCCC4)nn1)CCCC2.[c-]1ccc2cc(-c3cccnc3)ccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2cc(-c3ccncc3)ccc12.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1
• InChI: InChI=1S/C22H21N4.2C20H13N2.C17H18N2.C14H8N5O2.C13H8N5.3Ir/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-25-22(26-24-21)20-14-6-10-16-8-2-4-12-18(16)20;1-2-12-22-20(8-1)19-7-3-5-16-13-15(9-10-18(16)19)17-6-4-11-21-14-17;1-2-4-16(5-3-1)20-19-7-6-17(14-18(19)10-13-22-20)15-8-11-21-12-9-15;1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;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;;;/h5-6,9-10,13H,1-4,7-8,11-12H2;1-6,8-14H;1-4,6-14H;4-7,9-13H,1-3H3;1-6,8-9H;1-6,8-9H;;;/q3*-1;-2;2*-1;;;+3
• InChIKey: LIQGSETUQMGPAT-UHFFFAOYSA-N
• XLogP: 22.10
• TPSA: 268.75 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.60
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine?

The IUPAC name of bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine (CID 162261570) is bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine.

What is the SMILES notation for bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine?

The canonical SMILES for bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine is CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccccc32)c1.O=[N+]([O-])c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCCC4)nn1)CCCC2.[c-]1ccc2cc(-c3cccnc3)ccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2cc(-c3ccncc3)ccc12.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.

What is the InChIKey of bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine?

The InChIKey is LIQGSETUQMGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4.2C20H13N2.C17H18N2.C14H8N5O2.C13H8N5.3Ir/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-25-22(26-24-21)20-14-6-10-16-8-2-4-12-18(16)20;1-2-12-22-20(8-1)19-7-3-5-16-13-15(9-10-18(16)19)17-6-4-11-21-14-17;1-2-4-16(5-3-1)20-19-7-6-17(14-18(19)10-13-22-20)15-8-11-21-12-9-15;1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;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;;;/h5-6,9-10,13H,1-4,7-8,11-12H2;1-6,8-14H;1-4,6-14H;4-7,9-13H,1-3H3;1-6,8-9H;1-6,8-9H;;;/q3*-1;-2;2*-1;;;+3.

What are the key properties of bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine?

bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine has a molecular weight of 2243.60 g/mol, XLogP of 22.10, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(4-nitrobenzene-6-id-1-yl)-6-phenyl-1,2,4,5-tetrazine;1-phenyl-6-pyridin-4-ylisoquinoline;3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine;2-(6-pyridin-3-yl-2H-naphthalen-2-id-1-yl)pyridine;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine is sourced from PubChem (CID 162261570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).