benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)

C97H66F12Ir4N4O6-6 — CID 160572325

IUPACbenzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)
SMILESCC(=O)CC(C)=O.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.O=C(O)c1[c-]cccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H13F3N.2C17H11F3N.2C7H5O2.C5H8O2.4Ir/c2*23-22(24,25)18-10-12-21(26-14-18)17-9-11-20-16(13-17)7-4-8-19(20)15-5-2-1-3-6-15;2*1-11-8-16(21-10-15(11)17(18,19)20)14-7-6-12-4-2-3-5-13(12)9-14;2*8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h2*1-12,14H;2*2-8,10H,1H3;2*1-4H,(H,8,9);3H2,1-2H3;;;;/q6*-1;;;;;
InChIKeyFHLTVYSBVVKJKW-UHFFFAOYSA-N
MW2380.46 g/mol
LogP25.75
Rot. Bonds10

About benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)

benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 160572325) has the molecular formula C97H66F12Ir4N4O6-6 and a molecular weight of 2380.46 g/mol. Its IUPAC name is benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine).

Molecular Properties

Compound Namebenzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)
PubChem CID160572325
Molecular FormulaC97H66F12Ir4N4O6-6
Molecular Weight2380.46 g/mol
Exact Mass2382.33
IUPAC Namebenzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)
SMILESCC(=O)CC(C)=O.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.O=C(O)c1[c-]cccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H13F3N.2C17H11F3N.2C7H5O2.C5H8O2.4Ir/c2*23-22(24,25)18-10-12-21(26-14-18)17-9-11-20-16(13-17)7-4-8-19(20)15-5-2-1-3-6-15;2*1-11-8-16(21-10-15(11)17(18,19)20)14-7-6-12-4-2-3-5-13(12)9-14;2*8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h2*1-12,14H;2*2-8,10H,1H3;2*1-4H,(H,8,9);3H2,1-2H3;;;;/q6*-1;;;;;
InChIKeyFHLTVYSBVVKJKW-UHFFFAOYSA-N
XLogP25.75
TPSA160.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002380.46
LogP ≤ 525.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
1-(3,5-Difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 157370316
Benzoic acid;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine
CID 157548642
benzoic acid;tetrakis(iridium);tris(1-(1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline);bis(pentane-2,4-dione);1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline
CID 157554286
tetrakis(5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 157560595
benzoic acid;tetrakis(iridium);4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine;tris(2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);bis(pentane-2,4-dione)
CID 157615852
1-(4-Tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;pentakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 157644026
8-(1,1-Difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;tetrakis(iridium)
CID 157750115
1-(4-Tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 157832620
CID 157902245
CID 157902245
10H-benzo[h]quinolin-10-ide;benzoic acid;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;2-phenylpyridine;bis(rhodium)
CID 157933855

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)?
The IUPAC name of benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) (CID 160572325) is benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine).
What is the SMILES notation for benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)?
The canonical SMILES for benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) is CC(=O)CC(C)=O.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.Cc1cc(-c2[c-]c3ccccc3cc2)ncc1C(F)(F)F.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.O=C(O)c1[c-]cccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)?
The InChIKey is FHLTVYSBVVKJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H13F3N.2C17H11F3N.2C7H5O2.C5H8O2.4Ir/c2*23-22(24,25)18-10-12-21(26-14-18)17-9-11-20-16(13-17)7-4-8-19(20)15-5-2-1-3-6-15;2*1-11-8-16(21-10-15(11)17(18,19)20)14-7-6-12-4-2-3-5-13(12)9-14;2*8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h2*1-12,14H;2*2-8,10H,1H3;2*1-4H,(H,8,9);3H2,1-2H3;;;;/q6*-1;;;;;.
What are the key properties of benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)?
benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) has a molecular weight of 2380.46 g/mol, XLogP of 25.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 160572325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).