(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine

C17H15IrN2O2- — CID 58162321

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
SMILESCC(=O)/C=C(/C)O.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H7N2.C5H8O2.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-4(6)3-5(2)7;/h2-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBNIYWNIYJXBEPJ-LWFKIUJUSA-N
MW471.54 g/mol
LogP4.13
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine (PubChem CID 58162321) has the molecular formula C17H15IrN2O2- and a molecular weight of 471.54 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
PubChem CID58162321
Molecular FormulaC17H15IrN2O2-
Molecular Weight471.54 g/mol
Exact Mass472.08
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
SMILESCC(=O)/C=C(/C)O.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H7N2.C5H8O2.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-4(6)3-5(2)7;/h2-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBNIYWNIYJXBEPJ-LWFKIUJUSA-N
XLogP4.13
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.13
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

(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
iridium;2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine
CID 58401094
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-4-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 58963787
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 158770789
9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253847

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine (CID 58162321) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine is CC(=O)/C=C(/C)O.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine?
The InChIKey is BNIYWNIYJXBEPJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C12H7N2.C5H8O2.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-4(6)3-5(2)7;/h2-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine has a molecular weight of 471.54 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 58162321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).