tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine

C54H39F3Ir3N3O-3 — CID 158147070

IUPACtris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
SMILESCOc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C18H11F3N.C18H14NO.C18H14N.3Ir/c19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;;;/h1-6,8-12H;2-7,9-13H,1H3;2-8,10-13H,1H3;;;/q3*-1;;;
InChIKeyUQCXHAKCZJGIIS-UHFFFAOYSA-N
MW1379.57 g/mol
LogP13.98
Rot. Bonds7

About tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine

tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine (PubChem CID 158147070) has the molecular formula C54H39F3Ir3N3O-3 and a molecular weight of 1379.57 g/mol. Its IUPAC name is tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Nametris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
PubChem CID158147070
Molecular FormulaC54H39F3Ir3N3O-3
Molecular Weight1379.57 g/mol
Exact Mass1381.19
IUPAC Nametris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
SMILESCOc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C18H11F3N.C18H14NO.C18H14N.3Ir/c19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;;;/h1-6,8-12H;2-7,9-13H,1H3;2-8,10-13H,1H3;;;/q3*-1;;;
InChIKeyUQCXHAKCZJGIIS-UHFFFAOYSA-N
XLogP13.98
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.57
LogP ≤ 513.98
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

3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807361
N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352462
N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352464
N-[4-(trifluoromethoxy)phenyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352467
Bis(4-methoxy-2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);platinum(2+)
CID 57872626
Bis(9-[2-(4-methoxy-2-pyridinyl)-4-(trifluoromethyl)benzene-3-id-1-yl]carbazole);platinum(2+)
CID 57873045
[2-[2-Carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;9-[2-(4-methoxy-2-pyridinyl)-4-methylbenzene-3-id-1-yl]carbazole;platinum(2+)
CID 58401472
4-Methoxy-2-[5-methyl-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;platinum(2+);[2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol
CID 58401771
3-(2,2-Dipyridin-3-ylethyl)-2-[2-(trifluoromethoxy)phenyl]pyridine
CID 66829775

Frequently Asked Questions

What is the IUPAC name of tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine (CID 158147070) is tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine is COc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].
What is the InChIKey of tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
The InChIKey is UQCXHAKCZJGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N.C18H14NO.C18H14N.3Ir/c19-18(20,21)16-9-5-4-8-15(16)14-10-11-22-17(12-14)13-6-2-1-3-7-13;1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;;;/h1-6,8-12H;2-7,9-13H,1H3;2-8,10-13H,1H3;;;/q3*-1;;;.
What are the key properties of tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine?
tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine has a molecular weight of 1379.57 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 158147070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).