CID 58943949

C12H7IrN4- — CID 58943949

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1ccnn21
InChIInChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)12-13-7-8-15(12)11-5-6-14-16(10)11;/h1-2,4-8H;/q-1;
InChIKeyVEWBTHLLUCUUMW-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.93
Rot. Bonds

About CID 58943949

CID 58943949 (PubChem CID 58943949) has the molecular formula C12H7IrN4- and a molecular weight of 399.43 g/mol.

Molecular Properties

Compound NameCID 58943949
PubChem CID58943949
Molecular FormulaC12H7IrN4-
Molecular Weight399.43 g/mol
Exact Mass400.03
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1ccnn21
InChIInChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)12-13-7-8-15(12)11-5-6-14-16(10)11;/h1-2,4-8H;/q-1;
InChIKeyVEWBTHLLUCUUMW-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 58943949?
The IUPAC name of CID 58943949 (CID 58943949) is not available.
What is the SMILES notation for CID 58943949?
The canonical SMILES for CID 58943949 is [Ir].[c-]1cccc2c1c1nccn1c1ccnn21.
What is the InChIKey of CID 58943949?
The InChIKey is VEWBTHLLUCUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N4.Ir/c1-2-4-10-9(3-1)12-13-7-8-15(12)11-5-6-14-16(10)11;/h1-2,4-8H;/q-1;.
What are the key properties of CID 58943949?
CID 58943949 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 58943949 is sourced from PubChem (CID 58943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).