2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol

C22H15IrN2OS- — CID 23593034

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol
SMILESOc1cccc2cccnc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C9H7NO.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-8H;1-6,11H;/q-1;;
InChIKeyALQSCAHSYCRSEU-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.70
Rot. Bonds1

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol (PubChem CID 23593034) has the molecular formula C22H15IrN2OS- and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol
PubChem CID23593034
Molecular FormulaC22H15IrN2OS-
Molecular Weight547.66 g/mol
Exact Mass548.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol
SMILESOc1cccc2cccnc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C9H7NO.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-8H;1-6,11H;/q-1;;
InChIKeyALQSCAHSYCRSEU-UHFFFAOYSA-N
XLogP5.70
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.70
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;quinolin-8-ol?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol (CID 23593034) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol is Oc1cccc2cccnc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol?
The InChIKey is ALQSCAHSYCRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C9H7NO.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-8H;1-6,11H;/q-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol has a molecular weight of 547.66 g/mol, XLogP of 5.70, 1 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;quinolin-8-ol is sourced from PubChem (CID 23593034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).