CID 58518077

C8H5IrN4- — CID 58518077

IUPAC—
SMILES[Ir].[c-]1ccn2ccn3cnnc3c12
InChIInChI=1S/C8H5N4.Ir/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1;/h1,3-6H;/q-1;
InChIKeyRNJFXNCCZVXWOI-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.78
Rot. Bonds

About CID 58518077

CID 58518077 (PubChem CID 58518077) has the molecular formula C8H5IrN4- and a molecular weight of 349.37 g/mol.

Molecular Properties

Compound NameCID 58518077
PubChem CID58518077
Molecular FormulaC8H5IrN4-
Molecular Weight349.37 g/mol
Exact Mass350.01
IUPAC Name—
SMILES[Ir].[c-]1ccn2ccn3cnnc3c12
InChIInChI=1S/C8H5N4.Ir/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1;/h1,3-6H;/q-1;
InChIKeyRNJFXNCCZVXWOI-UHFFFAOYSA-N
XLogP0.78
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58518077?
The IUPAC name of CID 58518077 (CID 58518077) is not available.
What is the SMILES notation for CID 58518077?
The canonical SMILES for CID 58518077 is [Ir].[c-]1ccn2ccn3cnnc3c12.
What is the InChIKey of CID 58518077?
The InChIKey is RNJFXNCCZVXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N4.Ir/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1;/h1,3-6H;/q-1;.
What are the key properties of CID 58518077?
CID 58518077 has a molecular weight of 349.37 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58518077 is sourced from PubChem (CID 58518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).