2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C17H15F4IrNO2 — CID 58881160

IUPAC2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C12H6F4N.C5H8O2.Ir/c13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;1-4(6)3-5(2)7;/h1-3,5-7H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyXFEBMINOTXOXQA-LWFKIUJUSA-O
MW533.52 g/mol
LogP4.72
Rot. Bonds2

About 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58881160) has the molecular formula C17H15F4IrNO2 and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58881160
Molecular FormulaC17H15F4IrNO2
Molecular Weight533.52 g/mol
Exact Mass534.07
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C12H6F4N.C5H8O2.Ir/c13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;1-4(6)3-5(2)7;/h1-3,5-7H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyXFEBMINOTXOXQA-LWFKIUJUSA-O
XLogP4.72
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881251
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986743
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59798570
(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-tripropylphosphanium;iridium
CID 59782104
6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983285
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793146
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium
CID 140591511
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58881160) is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is XFEBMINOTXOXQA-LWFKIUJUSA-O. The full InChI is InChI=1S/C12H6F4N.C5H8O2.Ir/c13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;1-4(6)3-5(2)7;/h1-3,5-7H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 533.52 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58881160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).