CID 59538498

C18H11IrN3S-2 — CID 59538498

IUPAC—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3cccs3)N=C1c1ccccc1-2
InChIInChI=1S/C18H11N3S.Ir/c1-2-8-15-13(6-1)14-7-3-4-9-16(14)20-12-21(19-18(15)20)17-10-5-11-22-17;/h1-8,10-12H;/q-2;
InChIKeySUATXHFRNABHOS-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.33
Rot. Bonds1

About CID 59538498

CID 59538498 (PubChem CID 59538498) has the molecular formula C18H11IrN3S-2 and a molecular weight of 493.59 g/mol.

Molecular Properties

Compound NameCID 59538498
PubChem CID59538498
Molecular FormulaC18H11IrN3S-2
Molecular Weight493.59 g/mol
Exact Mass494.03
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3cccs3)N=C1c1ccccc1-2
InChIInChI=1S/C18H11N3S.Ir/c1-2-8-15-13(6-1)14-7-3-4-9-16(14)20-12-21(19-18(15)20)17-10-5-11-22-17;/h1-8,10-12H;/q-2;
InChIKeySUATXHFRNABHOS-UHFFFAOYSA-N
XLogP4.33
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59538498 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 59538498?
The IUPAC name of CID 59538498 (CID 59538498) is not available.
What is the SMILES notation for CID 59538498?
The canonical SMILES for CID 59538498 is [Ir].[c-]1cccc2c1N1[CH-]N(c3cccs3)N=C1c1ccccc1-2.
What is the InChIKey of CID 59538498?
The InChIKey is SUATXHFRNABHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S.Ir/c1-2-8-15-13(6-1)14-7-3-4-9-16(14)20-12-21(19-18(15)20)17-10-5-11-22-17;/h1-8,10-12H;/q-2;.
What are the key properties of CID 59538498?
CID 59538498 has a molecular weight of 493.59 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59538498 is sourced from PubChem (CID 59538498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).