CID 59358367

C25H14IrN3S- — CID 59358367

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C25H14N3S.Ir/c1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;/h1-9,11-15H;/q-1;
InChIKeySPQQBYQNSWILBO-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.60
Rot. Bonds1

About CID 59358367

CID 59358367 (PubChem CID 59358367) has the molecular formula C25H14IrN3S- and a molecular weight of 580.69 g/mol.

Molecular Properties

Compound NameCID 59358367
PubChem CID59358367
Molecular FormulaC25H14IrN3S-
Molecular Weight580.69 g/mol
Exact Mass581.05
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C25H14N3S.Ir/c1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;/h1-9,11-15H;/q-1;
InChIKeySPQQBYQNSWILBO-UHFFFAOYSA-N
XLogP6.60
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59358367 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 59358367?
The IUPAC name of CID 59358367 (CID 59358367) is not available.
What is the SMILES notation for CID 59358367?
The canonical SMILES for CID 59358367 is [Ir].[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of CID 59358367?
The InChIKey is SPQQBYQNSWILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N3S.Ir/c1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;/h1-9,11-15H;/q-1;.
What are the key properties of CID 59358367?
CID 59358367 has a molecular weight of 580.69 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358367 is sourced from PubChem (CID 59358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).