2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C16H9F7IrNO2- — CID 23527819

IUPAC2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESFc1c[c-]c(-c2ccccn2)cc1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C11H7FN.C5H2F6O2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-8H;1,12H;/q-1;;/b;2-1-;
InChIKeyZXEAMPGPFYLWPU-FJOGWHKWSA-N
MW572.46 g/mol
LogP4.81
Rot. Bonds2

About 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 23527819) has the molecular formula C16H9F7IrNO2- and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
PubChem CID23527819
Molecular FormulaC16H9F7IrNO2-
Molecular Weight572.46 g/mol
Exact Mass573.02
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESFc1c[c-]c(-c2ccccn2)cc1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C11H7FN.C5H2F6O2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-8H;1,12H;/q-1;;/b;2-1-;
InChIKeyZXEAMPGPFYLWPU-FJOGWHKWSA-N
XLogP4.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
CID 155556750
(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
CID 122177406
3-(4-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278212
4-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278213
3-(3-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278216
5-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278240
3-(5-Fluoropyridin-2-yl)-2-mercaptocyclohepta-2,4,6-trien-1-one
CID 156278255
3-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278269
4-(5-Fluoropyridin-2-yl)-7-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 156278273
3,3,3-Trifluoro-1-pyridin-2-ylprop-1-en-2-ol
CID 162534472
2-Methyl-3h-indolizinium trifluoroacetate
CID 129782905

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 23527819) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is Fc1c[c-]c(-c2ccccn2)cc1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is ZXEAMPGPFYLWPU-FJOGWHKWSA-N. The full InChI is InChI=1S/C11H7FN.C5H2F6O2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-8H;1,12H;/q-1;;/b;2-1-;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 572.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 23527819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).