1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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

C55H48F2IrN12-2 — CID 160736534

About 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 160736534) has the molecular formula C55H48F2IrN12-2 and a molecular weight of 1107.29 g/mol. Its IUPAC name is 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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: 160736534
• Molecular Formula: C55H48F2IrN12-2
• Molecular Weight: 1107.29 g/mol
• Exact Mass: 1107.37
• IUPAC Name: 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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: CN1[CH-]N(c2[c-]cc(F)cc2)c2cccnc21.CN1c2cccnc2N2c3ccc(F)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.CN1c2ncccc2N2c3ccccc3CC12.[Ir]
• InChI: InChI=1S/C14H12FN3.2C14H13N3.C13H10FN3.Ir/c1-17-12-3-2-6-16-14(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;1-16-9-17(11-6-4-10(14)5-7-11)12-3-2-8-15-13(12)16;/h2-7,13H,8H2,1H3;2*2-8,13H,9H2,1H3;2-6,8-9H,1H3;/q;;;-2
• InChIKey: DDUMTGQTYQPTMO-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 77.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.29
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 160736534) is 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 CN1[CH-]N(c2[c-]cc(F)cc2)c2cccnc21.CN1c2cccnc2N2c3ccc(F)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.CN1c2ncccc2N2c3ccccc3CC12.[Ir].

What is the InChIKey of 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 DDUMTGQTYQPTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3.2C14H13N3.C13H10FN3.Ir/c1-17-12-3-2-6-16-14(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;1-16-9-17(11-6-4-10(14)5-7-11)12-3-2-8-15-13(12)16;/h2-7,13H,8H2,1H3;2*2-8,13H,9H2,1H3;2-6,8-9H,1H3;/q;;;-2;.

What are the key properties of 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 1107.29 g/mol, XLogP of 10.52, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-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;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 160736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).