CID 58943899

C12H7IrN4- — CID 58943899

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1nccn21
InChIInChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)11-13-5-8-16(11)12-14-6-7-15(10)12;/h1-2,4-8H;/q-1;
InChIKeyWONIYVNCOIESMM-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.93
Rot. Bonds

About CID 58943899

CID 58943899 (PubChem CID 58943899) has the molecular formula C12H7IrN4- and a molecular weight of 399.43 g/mol.

Molecular Properties

Compound NameCID 58943899
PubChem CID58943899
Molecular FormulaC12H7IrN4-
Molecular Weight399.43 g/mol
Exact Mass400.03
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1nccn21
InChIInChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)11-13-5-8-16(11)12-14-6-7-15(10)12;/h1-2,4-8H;/q-1;
InChIKeyWONIYVNCOIESMM-UHFFFAOYSA-N
XLogP1.93
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.93
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 58943899?
The IUPAC name of CID 58943899 (CID 58943899) is not available.
What is the SMILES notation for CID 58943899?
The canonical SMILES for CID 58943899 is [Ir].[c-]1cccc2c1c1nccn1c1nccn21.
What is the InChIKey of CID 58943899?
The InChIKey is WONIYVNCOIESMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)11-13-5-8-16(11)12-14-6-7-15(10)12;/h1-2,4-8H;/q-1;.
What are the key properties of CID 58943899?
CID 58943899 has a molecular weight of 399.43 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58943899 is sourced from PubChem (CID 58943899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).