3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

C38H23F3IrN11O-5 — CID 155645255

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (PubChem CID 155645255) has the molecular formula C38H23F3IrN11O-5 and a molecular weight of 898.89 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

Molecular Properties

• Compound Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
• PubChem CID: 155645255
• Molecular Formula: C38H23F3IrN11O-5
• Molecular Weight: 898.89 g/mol
• Exact Mass: 899.17
• IUPAC Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir]
• InChI: InChI=1S/C23H9F3N6O.C15H14N5.Ir/c1-28-14-6-8-18-16(10-14)15-9-13(12-27)5-7-17(15)32(18)20-3-2-4-21(29-20)33-22-11-19(30-31-22)23(24,25)26;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h2-6,8-11H;3-8,11-12H,1-2H3;/q-2;-3
• InChIKey: POWUIJVYRPOCFL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 118.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile (CID 155645255) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile.

What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir].

What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

The InChIKey is POWUIJVYRPOCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F3N6O.C15H14N5.Ir/c1-28-14-6-8-18-16(10-14)15-9-13(12-27)5-7-17(15)32(18)20-3-2-4-21(29-20)33-22-11-19(30-31-22)23(24,25)26;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h2-6,8-11H;3-8,11-12H,1-2H3;/q-2;-3;.

What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile?

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile has a molecular weight of 898.89 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile is sourced from PubChem (CID 155645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).