6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid

C107H88F3Ir5N12O7-5 — CID 158013725

IUPAC6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.COCc1cn2c3ccccc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1cc(C3CCCCC3)ccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C21H19N2.C17H13N2O.3C15H9N2.C11H20O2.C7H4F3NO2.C6H5NO2.5Ir/c1-2-6-15(7-3-1)16-10-11-18-17-8-4-5-9-19(17)21-22-12-13-23(21)20(18)14-16;1-20-11-12-10-19-16-9-5-4-7-14(16)13-6-2-3-8-15(13)17(19)18-12;3*1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;;;;;/h4-5,8,10-15H,1-3,6-7H2;2-7,9-10H,11H2,1H3;3*1-6,8-10H;7,12H,1-6H3;1-3H,(H,12,13);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyOCVKMQMYSBRFCH-UHFFFAOYSA-N
MW2672.04 g/mol
LogP25.05
Rot. Bonds6

About 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid

6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 158013725) has the molecular formula C107H88F3Ir5N12O7-5 and a molecular weight of 2672.04 g/mol. Its IUPAC name is 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID158013725
Molecular FormulaC107H88F3Ir5N12O7-5
Molecular Weight2672.04 g/mol
Exact Mass2674.50
IUPAC Name6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.COCc1cn2c3ccccc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1cc(C3CCCCC3)ccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C21H19N2.C17H13N2O.3C15H9N2.C11H20O2.C7H4F3NO2.C6H5NO2.5Ir/c1-2-6-15(7-3-1)16-10-11-18-17-8-4-5-9-19(17)21-22-12-13-23(21)20(18)14-16;1-20-11-12-10-19-16-9-5-4-7-14(16)13-6-2-3-8-15(13)17(19)18-12;3*1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;;;;;/h4-5,8,10-15H,1-3,6-7H2;2-7,9-10H,11H2,1H3;3*1-6,8-10H;7,12H,1-6H3;1-3H,(H,12,13);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyOCVKMQMYSBRFCH-UHFFFAOYSA-N
XLogP25.05
TPSA233.41 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.04
LogP ≤ 525.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro(phenyl)methyl]pyridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-imidazol-3-id-2-ylpyridine;pentadecakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-methyl-7H-inden-7-id-1-yl)pyridine;bis(2-(1-phenylcyclopentyl)pyridine);2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;hexakis(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;bis(pyridine-2-carboxylic acid);2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine
CID 157264944
2-[Difluoro(phenyl)methyl]pyridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-imidazol-3-id-2-ylpyridine;hexadecakis(iridium);bis(4-methyl-1-phenylisoquinoline);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;bis(2-(phenylmethyl)pyridine);2-(3-phenylpentan-3-yl)pyridine;heptakis(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide
CID 157456764
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157533021
1-(3H-furan-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;3-hydroxy-1-phenylbut-2-en-1-one;pentakis(iridium);bis(1-(3H-naphthalen-3-id-2-yl)isoquinoline);4-phenylpteridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)pyridine
CID 157603072
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;3-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157783484
7-[(2-cyclobutylbenzimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[(2-cyclopropylbenzimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-propan-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]imidazol-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]imidazol-1-yl]methyl]quinoline-2-carboxamide
CID 157911576
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 158047095
Bis(1-benzyl-2-phenyl-4,5-dihydroimidazole);bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole);2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;tris(4-hydroxypent-3-en-2-one);dodecakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;methane;2-(4-methoxybenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4,5-dihydroimidazole;tris(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;tris(pyridine-2-carboxylic acid)
CID 158086165
copper;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-phenylimidazo[1,2-a]pyridine;pyridine-2-carboxylic acid
CID 158247939
6-[2-(4-Butylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(1,3-dimethyl-2-methylidenebenzimidazol-5-yl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(3,4-dimethylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(5-fluoro-2-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 158398697
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole);4-hydroxypent-3-en-2-one;decakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4,5-dihydroimidazole;bis(1-methyl-2-phenylimidazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;tris(pyridine-2-carboxylic acid)
CID 159039308
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159172324

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 158013725) is 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid is CC(C)(C)C(=O)C=C(O)C(C)(C)C.COCc1cn2c3ccccc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1cc(C3CCCCC3)ccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.
What is the InChIKey of 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is OCVKMQMYSBRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2.C17H13N2O.3C15H9N2.C11H20O2.C7H4F3NO2.C6H5NO2.5Ir/c1-2-6-15(7-3-1)16-10-11-18-17-8-4-5-9-19(17)21-22-12-13-23(21)20(18)14-16;1-20-11-12-10-19-16-9-5-4-7-14(16)13-6-2-3-8-15(13)17(19)18-12;3*1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;;;;;/h4-5,8,10-15H,1-3,6-7H2;2-7,9-10H,11H2,1H3;3*1-6,8-10H;7,12H,1-6H3;1-3H,(H,12,13);1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;.
What are the key properties of 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid?
6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 2672.04 g/mol, XLogP of 25.05, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(12H-imidazo[1,2-f]phenanthridin-12-ide);pentakis(iridium);2-(methoxymethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pyridine-2-carboxylic acid;4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158013725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).