2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide

C101H67F9Ir7N16-10 — CID 163501691

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide (PubChem CID 163501691) has the molecular formula C101H67F9Ir7N16-10 and a molecular weight of 3021.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
• PubChem CID: 163501691
• Molecular Formula: C101H67F9Ir7N16-10
• Molecular Weight: 3021.26 g/mol
• Exact Mass: 3025.31
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
• SMILES: CN1C=CN(c2[c-]cccc2)[CH-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1cc(-c2ccccn2)[c-]cc1F.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C21H14N4.C19H14N2.C14H10F2N3.C13H6F6N.C12H6FN2.C12H7N2.C10H10N2.7Ir/c1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-14-12-8-9(5-6-10(12)13)11-4-2-3-7-15-11;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;;/h1-11,13-15H;1-11,13-15H;5-8H,2-3H3;1-5,7H;2-4,6-8H;2-4,6-9H;2-5,7-9H,1H3;;;;;;;/q2*-2;4*-1;-2
• InChIKey: IQTMEVCJKKNSPF-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 113.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3021.26
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	0
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-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide (CID 163501691) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide is CN1C=CN(c2[c-]cccc2)[CH-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1cc(-c2ccccn2)[c-]cc1F.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?

The InChIKey is IQTMEVCJKKNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.C19H14N2.C14H10F2N3.C13H6F6N.C12H6FN2.C12H7N2.C10H10N2.7Ir/c1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-14-12-8-9(5-6-10(12)13)11-4-2-3-7-15-11;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;;/h1-11,13-15H;1-11,13-15H;5-8H,2-3H3;1-5,7H;2-4,6-8H;2-4,6-9H;2-5,7-9H,1H3;;;;;;;/q2*-2;4*-1;-2;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide has a molecular weight of 3021.26 g/mol, XLogP of 25.91, 10 rotatable bonds, 0 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-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide is sourced from PubChem (CID 163501691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).