CID 58944095

C21H11IrN2- — CID 58944095

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1ncc3c4ccccc4c4cccc2c4n31
InChIInChI=1S/C21H11N2.Ir/c1-3-8-15-13(6-1)16-10-5-11-17-14-7-2-4-9-18(14)21-22-12-19(15)23(21)20(16)17;/h1-8,10-12H;/q-1;
InChIKeyUXEAWTDAOLKISM-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.18
Rot. Bonds

About CID 58944095

CID 58944095 (PubChem CID 58944095) has the molecular formula C21H11IrN2- and a molecular weight of 483.55 g/mol.

Molecular Properties

Compound NameCID 58944095
PubChem CID58944095
Molecular FormulaC21H11IrN2-
Molecular Weight483.55 g/mol
Exact Mass484.06
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1ncc3c4ccccc4c4cccc2c4n31
InChIInChI=1S/C21H11N2.Ir/c1-3-8-15-13(6-1)16-10-5-11-17-14-7-2-4-9-18(14)21-22-12-19(15)23(21)20(16)17;/h1-8,10-12H;/q-1;
InChIKeyUXEAWTDAOLKISM-UHFFFAOYSA-N
XLogP5.18
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58944095?
The IUPAC name of CID 58944095 (CID 58944095) is not available.
What is the SMILES notation for CID 58944095?
The canonical SMILES for CID 58944095 is [Ir].[c-]1cccc2c1c1ncc3c4ccccc4c4cccc2c4n31.
What is the InChIKey of CID 58944095?
The InChIKey is UXEAWTDAOLKISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N2.Ir/c1-3-8-15-13(6-1)16-10-5-11-17-14-7-2-4-9-18(14)21-22-12-19(15)23(21)20(16)17;/h1-8,10-12H;/q-1;.
What are the key properties of CID 58944095?
CID 58944095 has a molecular weight of 483.55 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944095 is sourced from PubChem (CID 58944095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).