4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)

C41H30Ir2N6O2S3-2 — CID 158242954

IUPAC4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
SMILESCC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1nsc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.c1ccc(-c2nsc3ccncc23)cc1
InChIInChI=1S/C12H8N2S.2C12H7N2S.C5H8O2.2Ir/c3*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;1-4(6)3-5(2)7;;/h1-8H;2*1-4,6-8H;3,6H,1-2H3;;/q;2*-1;;;
InChIKeyXIVTYLMECHOEIT-UHFFFAOYSA-N
MW1119.37 g/mol
LogP10.71
Rot. Bonds4

About 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)

4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine) (PubChem CID 158242954) has the molecular formula C41H30Ir2N6O2S3-2 and a molecular weight of 1119.37 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine).

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
PubChem CID158242954
Molecular FormulaC41H30Ir2N6O2S3-2
Molecular Weight1119.37 g/mol
Exact Mass1120.09
IUPAC Name4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
SMILESCC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1nsc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.c1ccc(-c2nsc3ccncc23)cc1
InChIInChI=1S/C12H8N2S.2C12H7N2S.C5H8O2.2Ir/c3*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;1-4(6)3-5(2)7;;/h1-8H;2*1-4,6-8H;3,6H,1-2H3;;/q;2*-1;;;
InChIKeyXIVTYLMECHOEIT-UHFFFAOYSA-N
XLogP10.71
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.37
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
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4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
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(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 154625632
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
4,5-dimethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678751
(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
CID 170678607

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)?
The IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine) (CID 158242954) is 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine).
What is the SMILES notation for 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)?
The canonical SMILES for 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine) is CC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1nsc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.c1ccc(-c2nsc3ccncc23)cc1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)?
The InChIKey is XIVTYLMECHOEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S.2C12H7N2S.C5H8O2.2Ir/c3*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;1-4(6)3-5(2)7;;/h1-8H;2*1-4,6-8H;3,6H,1-2H3;;/q;2*-1;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)?
4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine) has a molecular weight of 1119.37 g/mol, XLogP of 10.71, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine) is sourced from PubChem (CID 158242954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).