CID 140796589

C15H8F2IrN2 — CID 140796589

IUPAC—
SMILESFC1(F)c2cccc3ccnc(c23)-c2[c-]ccc[n+]21.[Ir]
InChIInChI=1S/C15H8F2N2.Ir/c16-15(17)11-5-3-4-10-7-8-18-14(13(10)11)12-6-1-2-9-19(12)15;/h1-5,7-9H;
InChIKeyOPZONPNHJBVJCP-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.90
Rot. Bonds

About CID 140796589

CID 140796589 (PubChem CID 140796589) has the molecular formula C15H8F2IrN2 and a molecular weight of 446.46 g/mol.

Molecular Properties

Compound NameCID 140796589
PubChem CID140796589
Molecular FormulaC15H8F2IrN2
Molecular Weight446.46 g/mol
Exact Mass447.03
IUPAC Name—
SMILESFC1(F)c2cccc3ccnc(c23)-c2[c-]ccc[n+]21.[Ir]
InChIInChI=1S/C15H8F2N2.Ir/c16-15(17)11-5-3-4-10-7-8-18-14(13(10)11)12-6-1-2-9-19(12)15;/h1-5,7-9H;
InChIKeyOPZONPNHJBVJCP-UHFFFAOYSA-N
XLogP2.90
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 140796589 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 140796589?
The IUPAC name of CID 140796589 (CID 140796589) is not available.
What is the SMILES notation for CID 140796589?
The canonical SMILES for CID 140796589 is FC1(F)c2cccc3ccnc(c23)-c2[c-]ccc[n+]21.[Ir].
What is the InChIKey of CID 140796589?
The InChIKey is OPZONPNHJBVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2.Ir/c16-15(17)11-5-3-4-10-7-8-18-14(13(10)11)12-6-1-2-9-19(12)15;/h1-5,7-9H;.
What are the key properties of CID 140796589?
CID 140796589 has a molecular weight of 446.46 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140796589 is sourced from PubChem (CID 140796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).