iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine

C14H18IrNO2S- — CID 20746438

IUPACiridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C9H6NS.C5H12O2.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVEMLIBGOADJDOO-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.75
Rot. Bonds3

About iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine

iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 20746438) has the molecular formula C14H18IrNO2S- and a molecular weight of 456.59 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID20746438
Molecular FormulaC14H18IrNO2S-
Molecular Weight456.59 g/mol
Exact Mass457.07
IUPAC Nameiridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C9H6NS.C5H12O2.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVEMLIBGOADJDOO-UHFFFAOYSA-N
XLogP2.75
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-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

2,3-Butanediol, 1,4-bis[[2-(2-pyridinyl)ethyl]thio]-
CID 5297344
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol
CID 59685548
(3S,4R)-3-fluoro-1-[6-(1-methylsulfanylethyl)-3-pyridinyl]piperidin-4-ol
CID 169692418
(3R,4R)-3-fluoro-1-[6-(1-methylsulfanylethyl)-3-pyridinyl]piperidin-4-ol
CID 169692419
(3R,4R)-4-fluoro-1-[6-(1-methylsulfanylethyl)-3-pyridinyl]piperidin-3-ol
CID 169692422
(3R,4S)-3-fluoro-1-[6-(1-methylsulfanylethyl)-3-pyridinyl]piperidin-4-ol
CID 169692424
2-Hydroxymethyl-6-thiomethyl pyridine
CID 129691204
[(4R)-2-(pyridin-2-ylmethylsulfanyl)-4,5-dihydro-1,3-thiazol-4-yl]methanol
CID 139247952
3-[(6-Methyl-3-pyridinyl)sulfanyl]hexan-1-ol
CID 154717239
1-Fluoro-3-[(2-methylpyridin-4-yl)sulfanyl]propan-2-ol
CID 165786026
2-[2-(2-Ethoxyethoxy)ethylsulfanylmethyl]pyridine
CID 338377
(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
CID 7304939

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine (CID 20746438) is iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine is CC(O)CC(C)O.[Ir].[c-]1ccsc1-c1ccccn1.
What is the InChIKey of iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is VEMLIBGOADJDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6NS.C5H12O2.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine?
iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 456.59 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 20746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).