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

C100H65F12Ir4N4O4-5 — CID 158661629

IUPACbenzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine
SMILESCC(=O)CC(C)=O.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C22H13F3N.C7H5O2.C5H8O2.4Ir/c3*23-22(24,25)20-14-26-21(13-19(20)16-7-2-1-3-8-16)18-11-10-15-6-4-5-9-17(15)12-18;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;8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h3*1-11,13-14H;1-12,14H;1-4H,(H,8,9);3H2,1-2H3;;;;/q5*-1;;;;;
InChIKeyPAGKJYOLLQCTGV-UHFFFAOYSA-N
MW2383.49 g/mol
LogP27.28
Rot. Bonds11

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

benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 158661629) has the molecular formula C100H65F12Ir4N4O4-5 and a molecular weight of 2383.49 g/mol. Its IUPAC name is benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namebenzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine
PubChem CID158661629
Molecular FormulaC100H65F12Ir4N4O4-5
Molecular Weight2383.49 g/mol
Exact Mass2385.34
IUPAC Namebenzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine
SMILESCC(=O)CC(C)=O.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C22H13F3N.C7H5O2.C5H8O2.4Ir/c3*23-22(24,25)20-14-26-21(13-19(20)16-7-2-1-3-8-16)18-11-10-15-6-4-5-9-17(15)12-18;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;8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h3*1-11,13-14H;1-12,14H;1-4H,(H,8,9);3H2,1-2H3;;;;/q5*-1;;;;;
InChIKeyPAGKJYOLLQCTGV-UHFFFAOYSA-N
XLogP27.28
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002383.49
LogP ≤ 527.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine with MolForge

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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
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
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 158293752
CID 158293752
4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 158672566
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 158726054
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-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane
CID 158861239

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine?
The IUPAC name of benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine (CID 158661629) is benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine is CC(=O)CC(C)=O.FC(F)(F)c1ccc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.FC(F)(F)c1cnc(-c2[c-]c3ccccc3cc2)cc1-c1ccccc1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is PAGKJYOLLQCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H13F3N.C7H5O2.C5H8O2.4Ir/c3*23-22(24,25)20-14-26-21(13-19(20)16-7-2-1-3-8-16)18-11-10-15-6-4-5-9-17(15)12-18;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;8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;/h3*1-11,13-14H;1-12,14H;1-4H,(H,8,9);3H2,1-2H3;;;;/q5*-1;;;;;.
What are the key properties of benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine?
benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 2383.49 g/mol, XLogP of 27.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158661629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).