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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium

C38H30BF5IrN9-5 — CID 155645275

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)-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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium (PubChem CID 155645275) has the molecular formula C38H30BF5IrN9-5 and a molecular weight of 910.74 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)-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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
• PubChem CID: 155645275
• Molecular Formula: C38H30BF5IrN9-5
• Molecular Weight: 910.74 g/mol
• Exact Mass: 911.23
• 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)-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(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
• InChI: InChI=1S/C23H16BF5N4.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)24(19-11-17(32-33-19)23(27,28)29)18-6-4-5-16(30-18)15-7-8-20(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: MPQVXQQPRPQNPV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium (CID 155645275) 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)-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)-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)-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(-c3[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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium?

The InChIKey is MPQVXQQPRPQNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BF5N4.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)24(19-11-17(32-33-19)23(27,28)29)18-6-4-5-16(30-18)15-7-8-20(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)-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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium has a molecular weight of 910.74 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium is sourced from PubChem (CID 155645275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).