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

C30H32IrNO2S- — CID 155626361

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C(C)(C)C)cc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir]
InChIInChI=1S/C25H24NS.C5H8O2.Ir/c1-16-11-20(25(3,4)5)12-17(2)24(16)22-14-19-13-21(26-15-23(19)27-22)18-9-7-6-8-10-18;1-4(6)3-5(2)7;/h6-9,11-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWEHBTGJCNMWFBR-LWFKIUJUSA-N
MW662.88 g/mol
LogP8.38
Rot. Bonds3

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

2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626361) has the molecular formula C30H32IrNO2S- and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155626361
Molecular FormulaC30H32IrNO2S-
Molecular Weight662.88 g/mol
Exact Mass663.18
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C(C)(C)C)cc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir]
InChIInChI=1S/C25H24NS.C5H8O2.Ir/c1-16-11-20(25(3,4)5)12-17(2)24(16)22-14-19-13-21(26-15-23(19)27-22)18-9-7-6-8-10-18;1-4(6)3-5(2)7;/h6-9,11-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWEHBTGJCNMWFBR-LWFKIUJUSA-N
XLogP8.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 58.38
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-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
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
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
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626739
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
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
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626247
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
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-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628597
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
(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-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626361) is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C(C)(C)C)cc(C)c1-c1cc2cc(-c3[c-]cccc3)ncc2s1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is WEHBTGJCNMWFBR-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H24NS.C5H8O2.Ir/c1-16-11-20(25(3,4)5)12-17(2)24(16)22-14-19-13-21(26-15-23(19)27-22)18-9-7-6-8-10-18;1-4(6)3-5(2)7;/h6-9,11-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 662.88 g/mol, XLogP of 8.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).