iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole

C23H16IrN3S- — CID 58281788

IUPACiridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/C12H8N2S.C11H8N.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q;-1;
InChIKeyMEZQWQQPLJWMGY-UHFFFAOYSA-N
MW558.69 g/mol
LogP5.90
Rot. Bonds2

About iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole

iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 58281788) has the molecular formula C23H16IrN3S- and a molecular weight of 558.69 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
PubChem CID58281788
Molecular FormulaC23H16IrN3S-
Molecular Weight558.69 g/mol
Exact Mass559.07
IUPAC Nameiridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/C12H8N2S.C11H8N.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q;-1;
InChIKeyMEZQWQQPLJWMGY-UHFFFAOYSA-N
XLogP5.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole 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

iridium;tris(2-phenylpyridine)
CID 23386734
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077
iridium(3+);tris(2-phenyl-1,3-benzothiazole)
CID 58969594
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
chlorozinc(1+);2-phenylpyridine
CID 59773311
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine;2-phenylpyridine
CID 155628605
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
2-phenylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);hexafluorophosphate
CID 10963599
iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
CID 164757014

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole?
The IUPAC name of iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole (CID 58281788) is iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole.
What is the SMILES notation for iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole?
The canonical SMILES for iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole is [Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1.
What is the InChIKey of iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole?
The InChIKey is MEZQWQQPLJWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S.C11H8N.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6,8-9H;/q;-1;.
What are the key properties of iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole?
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 558.69 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 58281788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).