2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid

C23H15IrN2O2S- — CID 59015455

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C10H7NO2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8H;1-6H,(H,12,13);/q-1;;
InChIKeySPEPBCQHDQCSOL-UHFFFAOYSA-N
MW575.67 g/mol
LogP5.69
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid (PubChem CID 59015455) has the molecular formula C23H15IrN2O2S- and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid
PubChem CID59015455
Molecular FormulaC23H15IrN2O2S-
Molecular Weight575.67 g/mol
Exact Mass576.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C10H7NO2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8H;1-6H,(H,12,13);/q-1;;
InChIKeySPEPBCQHDQCSOL-UHFFFAOYSA-N
XLogP5.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid (CID 59015455) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2cn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid?
The InChIKey is SPEPBCQHDQCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C10H7NO2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8H;1-6H,(H,12,13);/q-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;isoquinoline-3-carboxylic acid is sourced from PubChem (CID 59015455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).