CID 59538471

C19H12IrN4-2 — CID 59538471

IUPAC—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3ccccn3)N=C1c1ccccc1-2
InChIInChI=1S/C19H12N4.Ir/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)22-13-23(21-19(16)22)18-11-5-6-12-20-18;/h1-9,11-13H;/q-2;
InChIKeyQAWRKMNLHUWPHY-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.67
Rot. Bonds1

About CID 59538471

CID 59538471 (PubChem CID 59538471) has the molecular formula C19H12IrN4-2 and a molecular weight of 488.55 g/mol.

Molecular Properties

Compound NameCID 59538471
PubChem CID59538471
Molecular FormulaC19H12IrN4-2
Molecular Weight488.55 g/mol
Exact Mass489.07
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3ccccn3)N=C1c1ccccc1-2
InChIInChI=1S/C19H12N4.Ir/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)22-13-23(21-19(16)22)18-11-5-6-12-20-18;/h1-9,11-13H;/q-2;
InChIKeyQAWRKMNLHUWPHY-UHFFFAOYSA-N
XLogP3.67
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.67
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 59538471?
The IUPAC name of CID 59538471 (CID 59538471) is not available.
What is the SMILES notation for CID 59538471?
The canonical SMILES for CID 59538471 is [Ir].[c-]1cccc2c1N1[CH-]N(c3ccccn3)N=C1c1ccccc1-2.
What is the InChIKey of CID 59538471?
The InChIKey is QAWRKMNLHUWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4.Ir/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)22-13-23(21-19(16)22)18-11-5-6-12-20-18;/h1-9,11-13H;/q-2;.
What are the key properties of CID 59538471?
CID 59538471 has a molecular weight of 488.55 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59538471 is sourced from PubChem (CID 59538471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).