2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile

C79H54F10Ir6N12O2-8 — CID 159301777

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (PubChem CID 159301777) has the molecular formula C79H54F10Ir6N12O2-8 and a molecular weight of 2546.66 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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
• PubChem CID: 159301777
• Molecular Formula: C79H54F10Ir6N12O2-8
• Molecular Weight: 2546.66 g/mol
• Exact Mass: 2550.22
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
• SMILES: CN(C)c1ccnc(-c2[c-]cc(F)c(C#N)c2F)c1.CN1C=CN(c2[c-]cccc2)[CH-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.N#Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]Nc2ccccc21
• InChI: InChI=1S/C14H10F2N3.C13H6F6N.C13H10N2.C12H7N2.C11H6F2N.C10H10N2.C6H5NO2.6Ir/c1-19(2)9-5-6-18-13(7-9)10-3-4-12(15)11(8-17)14(10)16;14-12(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;13-9-10-4-3-5-11(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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;8-6(9)5-3-1-2-4-7-5;;;;;;/h4-7H,1-2H3;1-5,7H;1-6,8-10,14H;1-4,6-8H;1-4,6-7H;2-5,7-9H,1H3;1-4H,(H,8,9);;;;;;/q2*-1;-2;2*-1;-2
• InChIKey: WXORCFZIQPQHPV-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.66
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (CID 159301777) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is CN(C)c1ccnc(-c2[c-]cc(F)c(C#N)c2F)c1.CN1C=CN(c2[c-]cccc2)[CH-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.N#Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?

The InChIKey is WXORCFZIQPQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N3.C13H6F6N.C13H10N2.C12H7N2.C11H6F2N.C10H10N2.C6H5NO2.6Ir/c1-19(2)9-5-6-18-13(7-9)10-3-4-12(15)11(8-17)14(10)16;14-12(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;13-9-10-4-3-5-11(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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;8-6(9)5-3-1-2-4-7-5;;;;;;/h4-7H,1-2H3;1-5,7H;1-6,8-10,14H;1-4,6-8H;1-4,6-7H;2-5,7-9H,1H3;1-4H,(H,8,9);;;;;;/q2*-1;-2;2*-1;-2;;;;;;;.

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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile has a molecular weight of 2546.66 g/mol, XLogP of 18.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 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;3-[4-(dimethylamino)-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;hexakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid;3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is sourced from PubChem (CID 159301777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).