(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine

C24H20IrNO2S- — CID 155629104

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccc2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H12NS.C5H8O2.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(20-16)13-19(21-18)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCDJXUIBYANNJCA-LWFKIUJUSA-N
MW578.71 g/mol
LogP6.47
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine (PubChem CID 155629104) has the molecular formula C24H20IrNO2S- and a molecular weight of 578.71 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
PubChem CID155629104
Molecular FormulaC24H20IrNO2S-
Molecular Weight578.71 g/mol
Exact Mass579.08
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccc2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H12NS.C5H8O2.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(20-16)13-19(21-18)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCDJXUIBYANNJCA-LWFKIUJUSA-N
XLogP6.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.47
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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628859
iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine;2-phenylpyridine
CID 155628605
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628611
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine (CID 155629104) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccc2sc(-c3ccccc3)cc2n1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine?
The InChIKey is CDJXUIBYANNJCA-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12NS.C5H8O2.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(20-16)13-19(21-18)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine has a molecular weight of 578.71 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine is sourced from PubChem (CID 155629104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).