2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)

C80H57B2F11Ir4N27O2-5 — CID 157299176

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) (PubChem CID 157299176) has the molecular formula C80H57B2F11Ir4N27O2-5 and a molecular weight of 2427.99 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
• PubChem CID: 157299176
• Molecular Formula: C80H57B2F11Ir4N27O2-5
• Molecular Weight: 2427.99 g/mol
• Exact Mass: 2430.37
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1.c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C11H6F2N.3C10H5F2N2.2C9H9BN6.C9H5F3N3.C6H5NO2.2C3H4N2.4Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;2*1-2-4-5-3-1;;;;/h1-4,6-7H;3*1-3,5-6H;2*1-9H;1-5H;1-4H,(H,8,9);2*1-3H,(H,4,5);;;;/q4*-1;;;-1
• InChIKey: ICIGCVYHWIKMGQ-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 344.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.99
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) (CID 157299176) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane).

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1.c1cnn(B(n2cccn2)n2cccn2)c1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The InChIKey is ICIGCVYHWIKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.3C10H5F2N2.2C9H9BN6.C9H5F3N3.C6H5NO2.2C3H4N2.4Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;2*1-2-4-5-3-1;;;;/h1-4,6-7H;3*1-3,5-6H;2*1-9H;1-5H;1-4H,(H,8,9);2*1-3H,(H,4,5);;;;/q4*-1;;;-1;;;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) has a molecular weight of 2427.99 g/mol, XLogP of 13.61, 12 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) is sourced from PubChem (CID 157299176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).