(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine

C25H22IrNO2S- — CID 155629226

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
SMILESCC(=O)/C=C(/C)O.Cc1c(-c2ccccc2)sc2nc(-c3[c-]cccc3)ccc12.[Ir]
InChIInChI=1S/C20H14NS.C5H8O2.Ir/c1-14-17-12-13-18(15-8-4-2-5-9-15)21-20(17)22-19(14)16-10-6-3-7-11-16;1-4(6)3-5(2)7;/h2-8,10-13H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWOJYDRPDZTXRFA-LWFKIUJUSA-N
MW592.74 g/mol
LogP6.77
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine (PubChem CID 155629226) has the molecular formula C25H22IrNO2S- and a molecular weight of 592.74 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
PubChem CID155629226
Molecular FormulaC25H22IrNO2S-
Molecular Weight592.74 g/mol
Exact Mass593.10
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
SMILESCC(=O)/C=C(/C)O.Cc1c(-c2ccccc2)sc2nc(-c3[c-]cccc3)ccc12.[Ir]
InChIInChI=1S/C20H14NS.C5H8O2.Ir/c1-14-17-12-13-18(15-8-4-2-5-9-15)21-20(17)22-19(14)16-10-6-3-7-11-16;1-4(6)3-5(2)7;/h2-8,10-13H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWOJYDRPDZTXRFA-LWFKIUJUSA-N
XLogP6.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.77
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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Launch Full Analysis

Related Compounds

(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;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(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
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
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-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628597
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
2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628611
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine (CID 155629226) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine is CC(=O)/C=C(/C)O.Cc1c(-c2ccccc2)sc2nc(-c3[c-]cccc3)ccc12.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine?
The InChIKey is WOJYDRPDZTXRFA-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H14NS.C5H8O2.Ir/c1-14-17-12-13-18(15-8-4-2-5-9-15)21-20(17)22-19(14)16-10-6-3-7-11-16;1-4(6)3-5(2)7;/h2-8,10-13H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine has a molecular weight of 592.74 g/mol, XLogP of 6.77, 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;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine is sourced from PubChem (CID 155629226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).