iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine

C28H18F3IrN3-2 — CID 168821958

IUPACiridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCc1cc(-c2[c-]c(F)cc(F)c2F)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10F3N2.C11H8N.Ir/c1-10-5-16(13-6-12(18)7-15(19)17(13)20)22-9-14(10)11-3-2-4-21-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-9H,1H3;1-6,8-9H;/q2*-1;
InChIKeyNVLXUXDREIIAKY-UHFFFAOYSA-N
MW645.68 g/mol
LogP6.88
Rot. Bonds3

About iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine

iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine (PubChem CID 168821958) has the molecular formula C28H18F3IrN3-2 and a molecular weight of 645.68 g/mol. Its IUPAC name is iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
PubChem CID168821958
Molecular FormulaC28H18F3IrN3-2
Molecular Weight645.68 g/mol
Exact Mass646.11
IUPAC Nameiridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCc1cc(-c2[c-]c(F)cc(F)c2F)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10F3N2.C11H8N.Ir/c1-10-5-16(13-6-12(18)7-15(19)17(13)20)22-9-14(10)11-3-2-4-21-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-9H,1H3;1-6,8-9H;/q2*-1;
InChIKeyNVLXUXDREIIAKY-UHFFFAOYSA-N
XLogP6.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
CID 168822034
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The IUPAC name of iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine (CID 168821958) is iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The canonical SMILES for iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine is Cc1cc(-c2[c-]c(F)cc(F)c2F)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The InChIKey is NVLXUXDREIIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N2.C11H8N.Ir/c1-10-5-16(13-6-12(18)7-15(19)17(13)20)22-9-14(10)11-3-2-4-21-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-9H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine has a molecular weight of 645.68 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 168821958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).