bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine

C70H57F3Ir3N4-4 — CID 159672484

IUPACbis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
SMILESCc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1cccnc1-c1[c-]cccc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C20H18N.C18H11F3N.C12H10N.3Ir/c2*1-14-9-15(2)11-18(10-14)20-12-16(3)19(13-21-20)17-7-5-4-6-8-17;19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;;;/h2*4-10,12-13H,1-3H3;1-6,8-12H;2-7,9H,1H3;;;/q4*-1;;;
InChIKeyWRJDNVJUBWJAKD-UHFFFAOYSA-N
MW1587.90 g/mol
LogP18.37
Rot. Bonds7

About bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine

bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine (PubChem CID 159672484) has the molecular formula C70H57F3Ir3N4-4 and a molecular weight of 1587.90 g/mol. Its IUPAC name is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Namebis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
PubChem CID159672484
Molecular FormulaC70H57F3Ir3N4-4
Molecular Weight1587.90 g/mol
Exact Mass1589.34
IUPAC Namebis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
SMILESCc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1cccnc1-c1[c-]cccc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C20H18N.C18H11F3N.C12H10N.3Ir/c2*1-14-9-15(2)11-18(10-14)20-12-16(3)19(13-21-20)17-7-5-4-6-8-17;19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;;;/h2*4-10,12-13H,1-3H3;1-6,8-12H;2-7,9H,1H3;;;/q4*-1;;;
InChIKeyWRJDNVJUBWJAKD-UHFFFAOYSA-N
XLogP18.37
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001587.90
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44581014
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
5,10,15,20-Tetra(4-pyridinyl)porphyrin-nickel (1:1)
CID 6522361
meso-Tetra (4-pyridyl) porphine-Ni(II)
CID 166593494
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine (CID 159672484) is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine is Cc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc(C)c1.Cc1cccnc1-c1[c-]cccc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The InChIKey is WRJDNVJUBWJAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N.C18H11F3N.C12H10N.3Ir/c2*1-14-9-15(2)11-18(10-14)20-12-16(3)19(13-21-20)17-7-5-4-6-8-17;19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;;;/h2*4-10,12-13H,1-3H3;1-6,8-12H;2-7,9H,1H3;;;/q4*-1;;;.
What are the key properties of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine has a molecular weight of 1587.90 g/mol, XLogP of 18.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tris(iridium);3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 159672484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).