2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile

C67H40F9Ir5N9O2-6 — CID 159506478

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (PubChem CID 159506478) has the molecular formula C67H40F9Ir5N9O2-6 and a molecular weight of 2135.18 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
• PubChem CID: 159506478
• Molecular Formula: C67H40F9Ir5N9O2-6
• Molecular Weight: 2135.18 g/mol
• Exact Mass: 2138.13
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
• SMILES: FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.N#Cc1cc(-c2ccccn2)[c-]cc1F.N#Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]Nc2ccccc21
• InChI: InChI=1S/C13H6F6N.C13H10N2.C12H6FN2.C12H7N2.C11H6F2N.C6H5NO2.5Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15;13-11-5-4-9(7-10(11)8-14)12-3-1-2-6-15-12;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-5,7H;1-6,8-10,14H;1-3,5-7H;1-4,6-8H;1-4,6-7H;1-4H,(H,8,9);;;;;/q-1;-2;3*-1
• InChIKey: OXKCICYKDAPZCT-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 164.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2135.18
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	2
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 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (CID 159506478) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.N#Cc1cc(-c2ccccn2)[c-]cc1F.N#Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]Nc2ccccc21.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?

The InChIKey is OXKCICYKDAPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C13H10N2.C12H6FN2.C12H7N2.C11H6F2N.C6H5NO2.5Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15;13-11-5-4-9(7-10(11)8-14)12-3-1-2-6-15-12;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-5,7H;1-6,8-10,14H;1-3,5-7H;1-4,6-8H;1-4,6-7H;1-4H,(H,8,9);;;;;/q-1;-2;3*-1;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile has a molecular weight of 2135.18 g/mol, XLogP of 16.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;pentakis(iridium);3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is sourced from PubChem (CID 159506478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).