2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid

C21H20F2IrN3O2- — CID 140591525

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid
SMILESCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H15F2N2.C6H5NO2.Ir/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17;8-6(9)5-3-1-2-4-7-5;/h6,8-10H,2-5H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyXSMCWPRDKLVGGJ-UHFFFAOYSA-N
MW576.62 g/mol
LogP4.73
Rot. Bonds6

About 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid (PubChem CID 140591525) has the molecular formula C21H20F2IrN3O2- and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid
PubChem CID140591525
Molecular FormulaC21H20F2IrN3O2-
Molecular Weight576.62 g/mol
Exact Mass577.12
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid
SMILESCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H15F2N2.C6H5NO2.Ir/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17;8-6(9)5-3-1-2-4-7-5;/h6,8-10H,2-5H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyXSMCWPRDKLVGGJ-UHFFFAOYSA-N
XLogP4.73
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium
CID 140591475
2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid
CID 140591546
5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)
CID 160639954
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium
CID 140591511
5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 140591531
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid
CID 58037200
pyridine-2-carboxylic acid;tetrabutylphosphanium
CID 160817396
4-docosylpyridine-2-carboxylic acid
CID 174759337
(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-trimethylsilane;iridium;pyridine-2-carboxylic acid
CID 140743566
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
gadolinium;pyridine-2-carboxylic acid
CID 175231422

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid (CID 140591525) is 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid is CCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid?
The InChIKey is XSMCWPRDKLVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N2.C6H5NO2.Ir/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17;8-6(9)5-3-1-2-4-7-5;/h6,8-10H,2-5H2,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid?
2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid has a molecular weight of 576.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 140591525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).