2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine

C35H22F2IrN3 — CID 58898829

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#Cc1ccccc1.[Ir+3].[c-]1ccccc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C16H11N2.C11H6F2N.C8H5.Ir/c1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-8-6-4-3-5-7-8;/h1-7,9-12H;1-4,6-7H;3-7H;/q3*-1;+3
InChIKeyWNTJZFDYMQSMAW-UHFFFAOYSA-N
MW714.80 g/mol
LogP8.06
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine (PubChem CID 58898829) has the molecular formula C35H22F2IrN3 and a molecular weight of 714.80 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
PubChem CID58898829
Molecular FormulaC35H22F2IrN3
Molecular Weight714.80 g/mol
Exact Mass715.14
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#Cc1ccccc1.[Ir+3].[c-]1ccccc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C16H11N2.C11H6F2N.C8H5.Ir/c1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-8-6-4-3-5-7-8;/h1-7,9-12H;1-4,6-7H;3-7H;/q3*-1;+3
InChIKeyWNTJZFDYMQSMAW-UHFFFAOYSA-N
XLogP8.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 58898335
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622169
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;4-ethynyl-N,N-diphenylaniline;gold(3+)
CID 164705069
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);ethenylbenzene;tetrakis(iridium(3+));bis(2-phenylpyridine)
CID 159182085
bromonickel;2-phenyl-6-pyridin-2-ylpyridine
CID 153499013
2-(2,4-difluorobenzene-6-id-1-yl)-6-[[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]-diphenylmethyl]pyridine;2-[diphenyl-(6-phenyl-2-pyridinyl)methyl]-6-phenylpyridine;bis(palladium(2+));2-phenyl-6-[2-(6-phenyl-2-pyridinyl)propan-2-yl]pyridine;platinum(2+)
CID 161478360
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid
CID 159114327
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-pyridin-2-yl-1,2,4-triazine
CID 155643108
chlororuthenium(2+);2,6-dipyridin-2-ylpyridine;2-phenylpyridine;hexafluorophosphate
CID 50901693

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine (CID 58898829) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine is Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#Cc1ccccc1.[Ir+3].[c-]1ccccc1-c1cccc(-c2ccccn2)n1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine?
The InChIKey is WNTJZFDYMQSMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C11H6F2N.C8H5.Ir/c1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-8-6-4-3-5-7-8;/h1-7,9-12H;1-4,6-7H;3-7H;/q3*-1;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine has a molecular weight of 714.80 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethynylbenzene;iridium(3+);2-phenyl-6-pyridin-2-ylpyridine is sourced from PubChem (CID 58898829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).