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

C28H17F3IrN2-2 — CID 168821993

IUPACiridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
SMILESFc1[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)cc1F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C11H8N.Ir/c18-14-10-16(20)15(19)9-13(14)17-8-12(6-7-21-17)11-4-2-1-3-5-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10H;1-6,8-9H;/q2*-1;
InChIKeyOEGKOUAVUOALFQ-UHFFFAOYSA-N
MW630.67 g/mol
LogP7.18
Rot. Bonds3

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

iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine (PubChem CID 168821993) has the molecular formula C28H17F3IrN2-2 and a molecular weight of 630.67 g/mol. Its IUPAC name is iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
PubChem CID168821993
Molecular FormulaC28H17F3IrN2-2
Molecular Weight630.67 g/mol
Exact Mass631.10
IUPAC Nameiridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
SMILESFc1[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)cc1F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C11H8N.Ir/c18-14-10-16(20)15(19)9-13(14)17-8-12(6-7-21-17)11-4-2-1-3-5-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10H;1-6,8-9H;/q2*-1;
InChIKeyOEGKOUAVUOALFQ-UHFFFAOYSA-N
XLogP7.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823015
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
iridium;tris(2-phenylpyridine)
CID 23386734
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046
2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823077
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine (CID 168821993) is iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine is Fc1[c-]c(-c2cc(-c3ccccc3)ccn2)c(F)cc1F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The InChIKey is OEGKOUAVUOALFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N.C11H8N.Ir/c18-14-10-16(20)15(19)9-13(14)17-8-12(6-7-21-17)11-4-2-1-3-5-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine has a molecular weight of 630.67 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 168821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).