1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

C80H76FIr2N17-4 — CID 162250246

About 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (PubChem CID 162250246) has the molecular formula C80H76FIr2N17-4 and a molecular weight of 1679.04 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

Molecular Properties

• Compound Name: 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
• PubChem CID: 162250246
• Molecular Formula: C80H76FIr2N17-4
• Molecular Weight: 1679.04 g/mol
• Exact Mass: 1679.57
• IUPAC Name: 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
• SMILES: CN1c2cccnc2N2c3ccc(F)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.CN1c2ncccc2N2c3ccccc3CC12.Cc1c[c-]c(N2C=CN(c3ccc(C)nc3C)[CH-]2)c(C)n1.Cc1c[c-]c(N2[CH-]N(c3ccc(C)nc3C)c3ccccc32)c(C)n1.[Ir].[Ir]
• InChI: InChI=1S/C21H20N4.C17H18N4.C14H12FN3.2C14H13N3.2Ir/c1-14-9-11-18(16(3)22-14)24-13-25(21-8-6-5-7-20(21)24)19-12-10-15(2)23-17(19)4;1-12-5-7-16(14(3)18-12)20-9-10-21(11-20)17-8-6-13(2)19-15(17)4;1-17-12-3-2-6-16-14(12)18-11-5-4-10(15)7-9(11)8-13(17)18;1-16-13-9-10-5-2-3-6-11(10)17(13)12-7-4-8-15-14(12)16;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17;;/h5-11,13H,1-4H3;5-7,9-11H,1-4H3;2-7,13H,8H2,1H3;2*2-8,13H,9H2,1H3;;/q2*-2
• InChIKey: AAMCBEZUQYMAMO-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 122.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.04
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The IUPAC name of 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (CID 162250246) is 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

What is the SMILES notation for 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The canonical SMILES for 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is CN1c2cccnc2N2c3ccc(F)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.CN1c2ncccc2N2c3ccccc3CC12.Cc1c[c-]c(N2C=CN(c3ccc(C)nc3C)[CH-]2)c(C)n1.Cc1c[c-]c(N2[CH-]N(c3ccc(C)nc3C)c3ccccc32)c(C)n1.[Ir].[Ir].

What is the InChIKey of 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The InChIKey is AAMCBEZUQYMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4.C17H18N4.C14H12FN3.2C14H13N3.2Ir/c1-14-9-11-18(16(3)22-14)24-13-25(21-8-6-5-7-20(21)24)19-12-10-15(2)23-17(19)4;1-12-5-7-16(14(3)18-12)20-9-10-21(11-20)17-8-6-13(2)19-15(17)4;1-17-12-3-2-6-16-14(12)18-11-5-4-10(15)7-9(11)8-13(17)18;1-16-13-9-10-5-2-3-6-11(10)17(13)12-7-4-8-15-14(12)16;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17;;/h5-11,13H,1-4H3;5-7,9-11H,1-4H3;2-7,13H,8H2,1H3;2*2-8,13H,9H2,1H3;;/q2*-2;;;;;.

What are the key properties of 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene has a molecular weight of 1679.04 g/mol, XLogP of 16.14, 4 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-3-(2,6-dimethyl-3-pyridinyl)-2H-benzimidazol-2-ide;3-[3-(2,6-dimethyl-3-pyridinyl)-2H-imidazol-2-id-1-yl]-2,6-dimethyl-4H-pyridin-4-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;bis(iridium);8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is sourced from PubChem (CID 162250246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).