(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium

C17H15FIrNO3- — CID 58106747

IUPAC(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(F)c1cccc(Oc2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H15FNO3.Ir/c1-12(20)10-13(21)11-15(18)16-8-5-9-17(19-16)22-14-6-3-2-4-7-14;/h2-6,8-10,15,21H,11H2,1H3;/q-1;/b13-10-;
InChIKeyIRZGFLDXEJFYDE-ALUHPYBCSA-N
MW492.53 g/mol
LogP4.10
Rot. Bonds6

About (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium

(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium (PubChem CID 58106747) has the molecular formula C17H15FIrNO3- and a molecular weight of 492.53 g/mol. Its IUPAC name is (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium.

Molecular Properties

Compound Name(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium
PubChem CID58106747
Molecular FormulaC17H15FIrNO3-
Molecular Weight492.53 g/mol
Exact Mass493.07
IUPAC Name(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(F)c1cccc(Oc2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H15FNO3.Ir/c1-12(20)10-13(21)11-15(18)16-8-5-9-17(19-16)22-14-6-3-2-4-7-14;/h2-6,8-10,15,21H,11H2,1H3;/q-1;/b13-10-;
InChIKeyIRZGFLDXEJFYDE-ALUHPYBCSA-N
XLogP4.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium?
The IUPAC name of (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium (CID 58106747) is (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium.
What is the SMILES notation for (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium?
The canonical SMILES for (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium is CC(=O)/C=C(\O)CC(F)c1cccc(Oc2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium?
The InChIKey is IRZGFLDXEJFYDE-ALUHPYBCSA-N. The full InChI is InChI=1S/C17H15FNO3.Ir/c1-12(20)10-13(21)11-15(18)16-8-5-9-17(19-16)22-14-6-3-2-4-7-14;/h2-6,8-10,15,21H,11H2,1H3;/q-1;/b13-10-;.
What are the key properties of (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium?
(Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium has a molecular weight of 492.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-fluoro-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hex-3-en-2-one;iridium is sourced from PubChem (CID 58106747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).