(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine

C30H24IrNO2S- — CID 155628834

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccc2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C25H16NS.C5H8O2.Ir/c1-3-8-18(9-4-1)20-12-7-13-21(16-20)22-14-15-24-23(26-22)17-25(27-24)19-10-5-2-6-11-19;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIWYYKMCPFOSBNO-LWFKIUJUSA-N
MW654.81 g/mol
LogP8.13
Rot. Bonds4

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine (PubChem CID 155628834) has the molecular formula C30H24IrNO2S- and a molecular weight of 654.81 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
PubChem CID155628834
Molecular FormulaC30H24IrNO2S-
Molecular Weight654.81 g/mol
Exact Mass655.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccc2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C25H16NS.C5H8O2.Ir/c1-3-8-18(9-4-1)20-12-7-13-21(16-20)22-14-15-24-23(26-22)17-25(27-24)19-10-5-2-6-11-19;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIWYYKMCPFOSBNO-LWFKIUJUSA-N
XLogP8.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 58.13
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-phenylthieno[3,2-b]pyridine
CID 155629104
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
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
(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
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-(4-methylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;2-phenyl-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine
CID 158500559
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(4-methylphenyl)thieno[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155629187
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine;2-phenylpyridine
CID 155628605

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine (CID 155628834) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccc2sc(-c3ccccc3)cc2n1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine?
The InChIKey is IWYYKMCPFOSBNO-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H16NS.C5H8O2.Ir/c1-3-8-18(9-4-1)20-12-7-13-21(16-20)22-14-15-24-23(26-22)17-25(27-24)19-10-5-2-6-11-19;1-4(6)3-5(2)7;/h1-12,14-17H;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-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine has a molecular weight of 654.81 g/mol, XLogP of 8.13, 4 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-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine is sourced from PubChem (CID 155628834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).