3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

C116H67F22Ir6N13O4-6 — CID 161053357

About 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 161053357) has the molecular formula C116H67F22Ir6N13O4-6 and a molecular weight of 3278.16 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

• Compound Name: 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
• PubChem CID: 161053357
• Molecular Formula: C116H67F22Ir6N13O4-6
• Molecular Weight: 3278.16 g/mol
• Exact Mass: 3281.29
• IUPAC Name: 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
• SMILES: CC(Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21)C(F)(F)F.CCCc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Fc1c(F)c(F)c(-c2cnc3c4[c-]cccc4c4ccccc4n23)c(F)c1F.Fc1c[c-]c2c(c1)c1ccc(F)cc1n1ccnc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21
• InChI: InChI=1S/C21H8F5N2.C19H14F3N2.C18H15N2.C15H7F2N2.2C15H9N2.C8H3F6NO2.C5H2F6O2.6Ir/c22-16-15(17(23)19(25)20(26)18(16)24)14-9-27-21-12-7-2-1-5-10(12)11-6-3-4-8-13(11)28(14)21;1-12(19(20,21)22)10-13-6-7-17-16(11-13)14-4-2-3-5-15(14)18-23-8-9-24(17)18;1-2-5-13-8-9-17-16(12-13)14-6-3-4-7-15(14)18-19-10-11-20(17)18;16-9-2-4-12-13(7-9)11-3-1-10(17)8-14(11)19-6-5-18-15(12)19;2*1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;/h1-6,8-9H;2-4,6-9,11-12H,10H2,1H3;3-4,6,8-12H,2,5H2,1H3;1-3,5-8H;2*1-6,8-10H;1-2H,(H,16,17);1,12H;;;;;;/q6*-1
• InChIKey: WJWWDGMLJYRJDC-UHFFFAOYSA-N
• XLogP: 30.90
• TPSA: 191.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3278.16
LogP ≤ 5	30.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?

The IUPAC name of 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (CID 161053357) is 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.

What is the SMILES notation for 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?

The canonical SMILES for 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is CC(Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21)C(F)(F)F.CCCc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Fc1c(F)c(F)c(-c2cnc3c4[c-]cccc4c4ccccc4n23)c(F)c1F.Fc1c[c-]c2c(c1)c1ccc(F)cc1n1ccnc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.

What is the InChIKey of 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?

The InChIKey is WJWWDGMLJYRJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F5N2.C19H14F3N2.C18H15N2.C15H7F2N2.2C15H9N2.C8H3F6NO2.C5H2F6O2.6Ir/c22-16-15(17(23)19(25)20(26)18(16)24)14-9-27-21-12-7-2-1-5-10(12)11-6-3-4-8-13(11)28(14)21;1-12(19(20,21)22)10-13-6-7-17-16(11-13)14-4-2-3-5-15(14)18-23-8-9-24(17)18;1-2-5-13-8-9-17-16(12-13)14-6-3-4-7-15(14)18-19-10-11-20(17)18;16-9-2-4-12-13(7-9)11-3-1-10(17)8-14(11)19-6-5-18-15(12)19;2*1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;/h1-6,8-9H;2-4,6-9,11-12H,10H2,1H3;3-4,6,8-12H,2,5H2,1H3;1-3,5-8H;2*1-6,8-10H;1-2H,(H,16,17);1,12H;;;;;;/q6*-1;;;;;;;;.

What are the key properties of 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?

3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 3278.16 g/mol, XLogP of 30.90, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(trifluoromethyl)pyridine-2-carboxylic acid;6,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(12H-imidazo[1,2-f]phenanthridin-12-ide);hexakis(iridium);3-(2,3,4,5,6-pentafluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-propyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(3,3,3-trifluoro-2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 161053357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).