CID 59358581

C29H17IrN4OS- — CID 59358581

IUPAC—
SMILESCc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.[Ir]
InChIInChI=1S/C29H17N4OS.Ir/c1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;/h2-15H,1H3;/q-1;
InChIKeyGDOKMPNSVMVBEH-UHFFFAOYSA-N
MW661.77 g/mol
LogP7.56
Rot. Bonds2

About CID 59358581

CID 59358581 (PubChem CID 59358581) has the molecular formula C29H17IrN4OS- and a molecular weight of 661.77 g/mol.

Molecular Properties

Compound NameCID 59358581
PubChem CID59358581
Molecular FormulaC29H17IrN4OS-
Molecular Weight661.77 g/mol
Exact Mass662.08
IUPAC Name—
SMILESCc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.[Ir]
InChIInChI=1S/C29H17N4OS.Ir/c1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;/h2-15H,1H3;/q-1;
InChIKeyGDOKMPNSVMVBEH-UHFFFAOYSA-N
XLogP7.56
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 59358581 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 59358581?
The IUPAC name of CID 59358581 (CID 59358581) is not available.
What is the SMILES notation for CID 59358581?
The canonical SMILES for CID 59358581 is Cc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.[Ir].
What is the InChIKey of CID 59358581?
The InChIKey is GDOKMPNSVMVBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N4OS.Ir/c1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;/h2-15H,1H3;/q-1;.
What are the key properties of CID 59358581?
CID 59358581 has a molecular weight of 661.77 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358581 is sourced from PubChem (CID 59358581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).