CID 58944019

C13H8IrN3- — CID 58944019

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1cccn21
InChIInChI=1S/C13H8N3.Ir/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;/h1-3,5-9H;/q-1;
InChIKeyQPZPIOXODBRPFV-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.54
Rot. Bonds

About CID 58944019

CID 58944019 (PubChem CID 58944019) has the molecular formula C13H8IrN3- and a molecular weight of 398.45 g/mol.

Molecular Properties

Compound NameCID 58944019
PubChem CID58944019
Molecular FormulaC13H8IrN3-
Molecular Weight398.45 g/mol
Exact Mass399.04
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1cccn21
InChIInChI=1S/C13H8N3.Ir/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;/h1-3,5-9H;/q-1;
InChIKeyQPZPIOXODBRPFV-UHFFFAOYSA-N
XLogP2.54
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.54
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 58944019?
The IUPAC name of CID 58944019 (CID 58944019) is not available.
What is the SMILES notation for CID 58944019?
The canonical SMILES for CID 58944019 is [Ir].[c-]1cccc2c1c1nccn1c1cccn21.
What is the InChIKey of CID 58944019?
The InChIKey is QPZPIOXODBRPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N3.Ir/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;/h1-3,5-9H;/q-1;.
What are the key properties of CID 58944019?
CID 58944019 has a molecular weight of 398.45 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944019 is sourced from PubChem (CID 58944019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).