CID 58262168

C13H7IrN2S- — CID 58262168

IUPAC—
SMILES[Ir].[c-]1scc2c1c1nccn1c1ccccc21
InChIInChI=1S/C13H7N2S.Ir/c1-2-4-12-9(3-1)10-7-16-8-11(10)13-14-5-6-15(12)13;/h1-7H;/q-1;
InChIKeyBEYGTIRWECLQNO-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.50
Rot. Bonds

About CID 58262168

CID 58262168 (PubChem CID 58262168) has the molecular formula C13H7IrN2S- and a molecular weight of 415.50 g/mol.

Molecular Properties

Compound NameCID 58262168
PubChem CID58262168
Molecular FormulaC13H7IrN2S-
Molecular Weight415.50 g/mol
Exact Mass416.00
IUPAC Name—
SMILES[Ir].[c-]1scc2c1c1nccn1c1ccccc21
InChIInChI=1S/C13H7N2S.Ir/c1-2-4-12-9(3-1)10-7-16-8-11(10)13-14-5-6-15(12)13;/h1-7H;/q-1;
InChIKeyBEYGTIRWECLQNO-UHFFFAOYSA-N
XLogP3.50
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.50
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 58262168?
The IUPAC name of CID 58262168 (CID 58262168) is not available.
What is the SMILES notation for CID 58262168?
The canonical SMILES for CID 58262168 is [Ir].[c-]1scc2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 58262168?
The InChIKey is BEYGTIRWECLQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N2S.Ir/c1-2-4-12-9(3-1)10-7-16-8-11(10)13-14-5-6-15(12)13;/h1-7H;/q-1;.
What are the key properties of CID 58262168?
CID 58262168 has a molecular weight of 415.50 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58262168 is sourced from PubChem (CID 58262168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).