7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine

C144H104F11Ir6N29O-12 — CID 158603002

About 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine

7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine (PubChem CID 158603002) has the molecular formula C144H104F11Ir6N29O-12 and a molecular weight of 3618.90 g/mol. Its IUPAC name is 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine
• PubChem CID: 158603002
• Molecular Formula: C144H104F11Ir6N29O-12
• Molecular Weight: 3618.90 g/mol
• Exact Mass: 3621.66
• IUPAC Name: 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1ccnc(-c2[c-]cc(C(F)(F)F)c(F)c2C)c1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.FC(F)(F)Oc1c[c-]c(-c2ccccn2)cc1.[C-]#[N+]c1c(-c2ccccn2)[c-]cc(C#N)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1
• InChI: InChI=1S/C19H17N2.C15H9N2.C14H10F4N.C13H5FN3.C12H7F3NO.C11H8F3N2.6C10H8N3.6Ir/c1-19(2,3)13-8-9-17-16(12-13)14-6-4-5-7-15(14)18-20-10-11-21(17)18;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-8-5-6-19-12(7-8)10-3-4-11(14(16,17)18)13(15)9(10)2;1-16-13-10(11-4-2-3-7-17-11)6-5-9(8-15)12(13)14;13-12(14,15)17-10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;6*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;;;;;;/h4-6,8-12H,1-3H3;1-6,8-10H;4-7H,1-2H3;2-5,7H;1-4,6-8H;2-5,7H,1H3;6*1-8H;;;;;;/q12*-1
• InChIKey: AJEIPINNXRTVPG-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 364.57 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3618.90
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine?

The IUPAC name of 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine (CID 158603002) is 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine is CC(C)(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1ccnc(-c2[c-]cc(C(F)(F)F)c(F)c2C)c1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.FC(F)(F)Oc1c[c-]c(-c2ccccn2)cc1.[C-]#[N+]c1c(-c2ccccn2)[c-]cc(C#N)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.c1ccc(N=c2cccc[n-]2)nc1.

What is the InChIKey of 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine?

The InChIKey is AJEIPINNXRTVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C15H9N2.C14H10F4N.C13H5FN3.C12H7F3NO.C11H8F3N2.6C10H8N3.6Ir/c1-19(2,3)13-8-9-17-16(12-13)14-6-4-5-7-15(14)18-20-10-11-21(17)18;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-8-5-6-19-12(7-8)10-3-4-11(14(16,17)18)13(15)9(10)2;1-16-13-10(11-4-2-3-7-17-11)6-5-9(8-15)12(13)14;13-12(14,15)17-10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;6*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;;;;;;/h4-6,8-12H,1-3H3;1-6,8-10H;4-7H,1-2H3;2-5,7H;1-4,6-8H;2-5,7H,1H3;6*1-8H;;;;;;/q12*-1;;;;;;.

What are the key properties of 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine?

7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine has a molecular weight of 3618.90 g/mol, XLogP of 29.58, 11 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-fluoro-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;2-[3-fluoro-2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;hexakis(N-pyridin-2-ylpyridin-1-id-2-imine);2-[4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158603002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).