(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)

C55H50IrN4O2S4-2 — CID 139253302

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
SMILESCC(=O)/C=C(/C)O.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.[Ir]
InChIInChI=1S/2C25H21N2S2.C5H8O2.Ir/c2*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;1-4(6)3-5(2)7;/h2*3-6,10-14H,7-9H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUMFTUBBKCAEKEI-DVACKJPTSA-N
MW1119.52 g/mol
LogP15.93
Rot. Bonds9

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) (PubChem CID 139253302) has the molecular formula C55H50IrN4O2S4-2 and a molecular weight of 1119.52 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
PubChem CID139253302
Molecular FormulaC55H50IrN4O2S4-2
Molecular Weight1119.52 g/mol
Exact Mass1119.25
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
SMILESCC(=O)/C=C(/C)O.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.[Ir]
InChIInChI=1S/2C25H21N2S2.C5H8O2.Ir/c2*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;1-4(6)3-5(2)7;/h2*3-6,10-14H,7-9H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUMFTUBBKCAEKEI-DVACKJPTSA-N
XLogP15.93
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.52
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130038
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
4,4'-Bis(5'-octyl-2.2'-bithiophen-5-yl)-2,2'-bipyridine
CID 57827853
iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 158758086
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine
CID 159440806
iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine
CID 161300795
N-[[5-[(E)-2-[5-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 50901691
5,5Bis(5nheptylpyridin-2-yl)2,2-bithiophene
CID 102232325
5,5Bis(5nonylpyridin-2-yl)2,2-bithiophene
CID 102232326
5,5Bis(5ndecylpyridin-2-yl)2,2-bithiophene
CID 102232328
5-Dodecyl-2-[5-[5-(5-dodecyl-2-pyridinyl)thiophen-2-yl]thiophen-2-yl]pyridine
CID 102232329
bis(acetylacetonato-kappa^2^O,O')bis{4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine-kappaN^1^}zinc(II)
CID 139061379

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) (CID 139253302) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) is CC(=O)/C=C(/C)O.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The InChIKey is UMFTUBBKCAEKEI-DVACKJPTSA-N. The full InChI is InChI=1S/2C25H21N2S2.C5H8O2.Ir/c2*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;1-4(6)3-5(2)7;/h2*3-6,10-14H,7-9H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) has a molecular weight of 1119.52 g/mol, XLogP of 15.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) is sourced from PubChem (CID 139253302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).