2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium

C14H7F3IrNS- — CID 58785347

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C14H7F3NS.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h1-6,8H;/q-1;
InChIKeyPKSXZSXTHGAUHC-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.78
Rot. Bonds1

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 58785347) has the molecular formula C14H7F3IrNS- and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID58785347
Molecular FormulaC14H7F3IrNS-
Molecular Weight470.50 g/mol
Exact Mass470.99
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C14H7F3NS.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h1-6,8H;/q-1;
InChIKeyPKSXZSXTHGAUHC-UHFFFAOYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium (CID 58785347) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium is FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is PKSXZSXTHGAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3NS.Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h1-6,8H;/q-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 470.50 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 58785347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).