CID 58518064

C13H7IrN2O- — CID 58518064

IUPAC—
SMILES[Ir].[c-]1ccc2occc3cn4ccnc4c1c32
InChIInChI=1S/C13H7N2O.Ir/c1-2-10-12-9(4-7-16-11(12)3-1)8-15-6-5-14-13(10)15;/h1,3-8H;/q-1;
InChIKeyIAEFXUWGINFEEE-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.03
Rot. Bonds

About CID 58518064

CID 58518064 (PubChem CID 58518064) has the molecular formula C13H7IrN2O- and a molecular weight of 399.43 g/mol.

Molecular Properties

Compound NameCID 58518064
PubChem CID58518064
Molecular FormulaC13H7IrN2O-
Molecular Weight399.43 g/mol
Exact Mass400.02
IUPAC Name—
SMILES[Ir].[c-]1ccc2occc3cn4ccnc4c1c32
InChIInChI=1S/C13H7N2O.Ir/c1-2-10-12-9(4-7-16-11(12)3-1)8-15-6-5-14-13(10)15;/h1,3-8H;/q-1;
InChIKeyIAEFXUWGINFEEE-UHFFFAOYSA-N
XLogP3.03
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58518064?
The IUPAC name of CID 58518064 (CID 58518064) is not available.
What is the SMILES notation for CID 58518064?
The canonical SMILES for CID 58518064 is [Ir].[c-]1ccc2occc3cn4ccnc4c1c32.
What is the InChIKey of CID 58518064?
The InChIKey is IAEFXUWGINFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N2O.Ir/c1-2-10-12-9(4-7-16-11(12)3-1)8-15-6-5-14-13(10)15;/h1,3-8H;/q-1;.
What are the key properties of CID 58518064?
CID 58518064 has a molecular weight of 399.43 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58518064 is sourced from PubChem (CID 58518064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).