bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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

C111H86Ir3N23-4 — CID 158969433

About bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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 158969433) has the molecular formula C111H86Ir3N23-4 and a molecular weight of 2318.72 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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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: 158969433
• Molecular Formula: C111H86Ir3N23-4
• Molecular Weight: 2318.72 g/mol
• Exact Mass: 2319.63
• IUPAC Name: bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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.[Ir+3].[Ir].[Ir].[c-]1ccc(-c2cccnc2)cc1-c1nccn1-c1ccccc1.[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCCC4)nn1)CCCC2.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.c1ccc(-n2c3ccccc3c3cc(-c4ccnc(-c5ccn[n-]5)c4)ccc32)cc1
• InChI: InChI=1S/C26H17N4.C22H21N4.C20H14N3.C17H18N2.2C13H8N5.3Ir/c1-2-6-20(7-3-1)30-25-9-5-4-8-21(25)22-16-18(10-11-26(22)30)19-12-14-27-24(17-19)23-13-15-28-29-23;1-3-11-17-15(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;1-2-9-19(10-3-1)23-13-12-22-20(23)17-7-4-6-16(14-17)18-8-5-11-21-15-18;1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;2*1-2-6-10(7-3-1)12-15-17-13(18-16-12)11-8-4-5-9-14-11;;;/h1-17H;5-6,9-10,13H,1-4,7-8,11-12H2;1-6,8-15H;4-7,9-13H,1-3H3;2*1-6,8-9H;;;/q3*-1;-2;2*-1;;;+3
• InChIKey: SNRSSKJYMSZONE-UHFFFAOYSA-N
• XLogP: 22.33
• TPSA: 262.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.72
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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 158969433) is bis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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.[Ir+3].[Ir].[Ir].[c-]1ccc(-c2cccnc2)cc1-c1nccn1-c1ccccc1.[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCCC4)nn1)CCCC2.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.[c-]1ccccc1-c1nnc(-c2ccccn2)nn1.c1ccc(-n2c3ccccc3c3cc(-c4ccnc(-c5ccn[n-]5)c4)ccc32)cc1.

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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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 SNRSSKJYMSZONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N4.C22H21N4.C20H14N3.C17H18N2.2C13H8N5.3Ir/c1-2-6-20(7-3-1)30-25-9-5-4-8-21(25)22-16-18(10-11-26(22)30)19-12-14-27-24(17-19)23-13-15-28-29-23;1-3-11-17-15(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;1-2-9-19(10-3-1)23-13-12-22-20(23)17-7-4-6-16(14-17)18-8-5-11-21-15-18;1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;2*1-2-6-10(7-3-1)12-15-17-13(18-16-12)11-8-4-5-9-14-11;;;/h1-17H;5-6,9-10,13H,1-4,7-8,11-12H2;1-6,8-15H;4-7,9-13H,1-3H3;2*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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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 2318.72 g/mol, XLogP of 22.33, 14 rotatable bonds, 0 hydrogen bond donors, and 22 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-[3-(1-phenylimidazol-2-yl)benzene-4-id-1-yl]pyridine;9-phenyl-3-(2-pyrazol-2-id-3-yl-4-pyridinyl)carbazole;bis(3-phenyl-6-pyridin-2-yl-1,2,4,5-tetrazine);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 158969433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).