2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C18H15FIrNO2S- — CID 21032985

IUPAC2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1cccc2[c-]c(-c3ccccn3)sc12.[Ir]
InChIInChI=1S/C13H7FNS.C5H8O2.Ir/c14-10-5-3-4-9-8-12(16-13(9)10)11-6-1-2-7-15-11;1-4(6)3-5(2)7;/h1-7H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAKWYJNRITYBCJE-LWFKIUJUSA-N
MW520.61 g/mol
LogP4.94
Rot. Bonds2

About 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 21032985) has the molecular formula C18H15FIrNO2S- and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID21032985
Molecular FormulaC18H15FIrNO2S-
Molecular Weight520.61 g/mol
Exact Mass521.04
IUPAC Name2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1cccc2[c-]c(-c3ccccn3)sc12.[Ir]
InChIInChI=1S/C13H7FNS.C5H8O2.Ir/c14-10-5-3-4-9-8-12(16-13(9)10)11-6-1-2-7-15-11;1-4(6)3-5(2)7;/h1-7H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAKWYJNRITYBCJE-LWFKIUJUSA-N
XLogP4.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.94
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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Related Compounds

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bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 21032985) is 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1cccc2[c-]c(-c3ccccn3)sc12.[Ir].
What is the InChIKey of 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is AKWYJNRITYBCJE-LWFKIUJUSA-N. The full InChI is InChI=1S/C13H7FNS.C5H8O2.Ir/c14-10-5-3-4-9-8-12(16-13(9)10)11-6-1-2-7-15-11;1-4(6)3-5(2)7;/h1-7H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 520.61 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 21032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).