2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid

C18H15F2IrN4O2- — CID 91865877

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.O=C(O)c1cnccn1.[Ir]
InChIInChI=1S/C13H11F2N2.C5H4N2O2.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;8-5(9)4-3-6-1-2-7-4;/h3,5-8H,1-2H3;1-3H,(H,8,9);/q-1;;
InChIKeyZAHMHTRQPGJUGK-UHFFFAOYSA-N
MW549.56 g/mol
LogP3.07
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid (PubChem CID 91865877) has the molecular formula C18H15F2IrN4O2- and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
PubChem CID91865877
Molecular FormulaC18H15F2IrN4O2-
Molecular Weight549.56 g/mol
Exact Mass550.08
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.O=C(O)c1cnccn1.[Ir]
InChIInChI=1S/C13H11F2N2.C5H4N2O2.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;8-5(9)4-3-6-1-2-7-4;/h3,5-8H,1-2H3;1-3H,(H,8,9);/q-1;;
InChIKeyZAHMHTRQPGJUGK-UHFFFAOYSA-N
XLogP3.07
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159055411
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986552
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid
CID 58037200
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
CID 168848334
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium)
CID 160973323
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid
CID 160957097
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159841501
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
2-(2,4-difluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 59404034
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
CID 158707877

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid (CID 91865877) is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.O=C(O)c1cnccn1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid?
The InChIKey is ZAHMHTRQPGJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C5H4N2O2.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;8-5(9)4-3-6-1-2-7-4;/h3,5-8H,1-2H3;1-3H,(H,8,9);/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid?
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid has a molecular weight of 549.56 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid is sourced from PubChem (CID 91865877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).