CID 59359286

C22H11IrN4S2- — CID 59359286

IUPAC—
SMILES[Ir].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12
InChIInChI=1S/C22H11N4S2.Ir/c1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;/h1-8,10-12H;/q-1;
InChIKeyHKAFMMDXLBNBRR-UHFFFAOYSA-N
MW587.71 g/mol
LogP6.05
Rot. Bonds1

About CID 59359286

CID 59359286 (PubChem CID 59359286) has the molecular formula C22H11IrN4S2- and a molecular weight of 587.71 g/mol.

Molecular Properties

Compound NameCID 59359286
PubChem CID59359286
Molecular FormulaC22H11IrN4S2-
Molecular Weight587.71 g/mol
Exact Mass588.01
IUPAC Name—
SMILES[Ir].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12
InChIInChI=1S/C22H11N4S2.Ir/c1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;/h1-8,10-12H;/q-1;
InChIKeyHKAFMMDXLBNBRR-UHFFFAOYSA-N
XLogP6.05
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 59359286 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 CID 59359286?
The IUPAC name of CID 59359286 (CID 59359286) is not available.
What is the SMILES notation for CID 59359286?
The canonical SMILES for CID 59359286 is [Ir].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12.
What is the InChIKey of CID 59359286?
The InChIKey is HKAFMMDXLBNBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N4S2.Ir/c1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;/h1-8,10-12H;/q-1;.
What are the key properties of CID 59359286?
CID 59359286 has a molecular weight of 587.71 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359286 is sourced from PubChem (CID 59359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).