3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium

C38H30BF5IrN9O-5 — CID 155645240

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

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium (PubChem CID 155645240) has the molecular formula C38H30BF5IrN9O-5 and a molecular weight of 926.74 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium.

Molecular Properties

• Compound Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
• PubChem CID: 155645240
• Molecular Formula: C38H30BF5IrN9O-5
• Molecular Weight: 926.74 g/mol
• Exact Mass: 927.22
• IUPAC Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(B(c2cccc(Oc3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
• InChI: InChI=1S/C23H16BF5N4O.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)24(18-11-16(32-33-18)23(27,28)29)17-5-4-6-20(30-17)34-15-7-8-19(25)31-22(15)26;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-6,8-11H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3
• InChIKey: YRQSOOVHHPPODS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium?

The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium (CID 155645240) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium.

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

The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(B(c2cccc(Oc3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir].

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

The InChIKey is YRQSOOVHHPPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BF5N4O.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)24(18-11-16(32-33-18)23(27,28)29)17-5-4-6-20(30-17)34-15-7-8-19(25)31-22(15)26;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-6,8-11H,1-3H3;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;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium?

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium has a molecular weight of 926.74 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium is sourced from PubChem (CID 155645240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).