CID 58036537

C12H8BIrN4O2 — CID 58036537

IUPAC—
SMILES[B]1N(c2ccon2)c2ccccc2N1c1ccon1.[Ir]
InChIInChI=1S/C12H8BN4O2.Ir/c1-2-4-10-9(3-1)16(11-5-7-18-14-11)13-17(10)12-6-8-19-15-12;/h1-8H;
InChIKeyOPDHXBFBEQNBKO-UHFFFAOYSA-N
MW443.25 g/mol
LogP2.48
Rot. Bonds2

About CID 58036537

CID 58036537 (PubChem CID 58036537) has the molecular formula C12H8BIrN4O2 and a molecular weight of 443.25 g/mol.

Molecular Properties

Compound NameCID 58036537
PubChem CID58036537
Molecular FormulaC12H8BIrN4O2
Molecular Weight443.25 g/mol
Exact Mass444.04
IUPAC Name—
SMILES[B]1N(c2ccon2)c2ccccc2N1c1ccon1.[Ir]
InChIInChI=1S/C12H8BN4O2.Ir/c1-2-4-10-9(3-1)16(11-5-7-18-14-11)13-17(10)12-6-8-19-15-12;/h1-8H;
InChIKeyOPDHXBFBEQNBKO-UHFFFAOYSA-N
XLogP2.48
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 58036537 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 58036537?
The IUPAC name of CID 58036537 (CID 58036537) is not available.
What is the SMILES notation for CID 58036537?
The canonical SMILES for CID 58036537 is [B]1N(c2ccon2)c2ccccc2N1c1ccon1.[Ir].
What is the InChIKey of CID 58036537?
The InChIKey is OPDHXBFBEQNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BN4O2.Ir/c1-2-4-10-9(3-1)16(11-5-7-18-14-11)13-17(10)12-6-8-19-15-12;/h1-8H;.
What are the key properties of CID 58036537?
CID 58036537 has a molecular weight of 443.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036537 is sourced from PubChem (CID 58036537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).