CID 59806670

C9H12IrN3+ — CID 59806670

IUPAC—
SMILESCc1cc2nn(C)[cH+]n2cc1C.[Ir]
InChIInChI=1S/C9H12N3.Ir/c1-7-4-9-10-11(3)6-12(9)5-8(7)2;/h4-6H,1-3H3;/q+1;
InChIKeyIHOIKGXRIATJGH-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.57
Rot. Bonds

About CID 59806670

CID 59806670 (PubChem CID 59806670) has the molecular formula C9H12IrN3+ and a molecular weight of 354.43 g/mol.

Molecular Properties

Compound NameCID 59806670
PubChem CID59806670
Molecular FormulaC9H12IrN3+
Molecular Weight354.43 g/mol
Exact Mass355.07
IUPAC Name—
SMILESCc1cc2nn(C)[cH+]n2cc1C.[Ir]
InChIInChI=1S/C9H12N3.Ir/c1-7-4-9-10-11(3)6-12(9)5-8(7)2;/h4-6H,1-3H3;/q+1;
InChIKeyIHOIKGXRIATJGH-UHFFFAOYSA-N
XLogP1.57
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.57
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 59806670?
The IUPAC name of CID 59806670 (CID 59806670) is not available.
What is the SMILES notation for CID 59806670?
The canonical SMILES for CID 59806670 is Cc1cc2nn(C)[cH+]n2cc1C.[Ir].
What is the InChIKey of CID 59806670?
The InChIKey is IHOIKGXRIATJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3.Ir/c1-7-4-9-10-11(3)6-12(9)5-8(7)2;/h4-6H,1-3H3;/q+1;.
What are the key properties of CID 59806670?
CID 59806670 has a molecular weight of 354.43 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59806670 is sourced from PubChem (CID 59806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).