2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C26H24IrNO2S- — CID 155626403

IUPAC2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir]
InChIInChI=1S/C21H16NS.C5H8O2.Ir/c1-14-7-6-8-15(2)21(14)19-12-17-11-18(22-13-20(17)23-19)16-9-4-3-5-10-16;1-4(6)3-5(2)7;/h3-9,11-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMDXBXQUMLAWRSR-LWFKIUJUSA-N
MW606.77 g/mol
LogP7.08
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626403) has the molecular formula C26H24IrNO2S- and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155626403
Molecular FormulaC26H24IrNO2S-
Molecular Weight606.77 g/mol
Exact Mass607.12
IUPAC Name2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir]
InChIInChI=1S/C21H16NS.C5H8O2.Ir/c1-14-7-6-8-15(2)21(14)19-12-17-11-18(22-13-20(17)23-19)16-9-4-3-5-10-16;1-4(6)3-5(2)7;/h3-9,11-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMDXBXQUMLAWRSR-LWFKIUJUSA-N
XLogP7.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 57.08
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

2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618
2-(3,5-ditert-butylphenyl)-6-phenylthieno[3,2-c]pyridine;2-[2,6-di(propan-2-yl)phenyl]-6-phenylthieno[3,2-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);6-phenyl-2-(4-propan-2-ylphenyl)thieno[3,2-c]pyridine
CID 158017498
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine
CID 155626404
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
4-hydroxypent-3-en-2-one;tris(iridium);2-phenyl-5-phenylselenopheno[2,3-c]pyridine;bis(2-phenyl-6-phenylthieno[3,2-c]pyridine);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 160973897
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626712
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626488
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626841
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
CID 155628758

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626403) is 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir].
What is the InChIKey of 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MDXBXQUMLAWRSR-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H16NS.C5H8O2.Ir/c1-14-7-6-8-15(2)21(14)19-12-17-11-18(22-13-20(17)23-19)16-9-4-3-5-10-16;1-4(6)3-5(2)7;/h3-9,11-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 606.77 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).