CID 156655316

C22H12IrN3Se2- — CID 156655316

IUPAC—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2
InChIInChI=1S/C22H12N3Se2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;
InChIKeyRJVRCUGSVMQULJ-UHFFFAOYSA-N
MW668.50 g/mol
LogP1.35
Rot. Bonds1

About CID 156655316

CID 156655316 (PubChem CID 156655316) has the molecular formula C22H12IrN3Se2- and a molecular weight of 668.50 g/mol.

Molecular Properties

Compound NameCID 156655316
PubChem CID156655316
Molecular FormulaC22H12IrN3Se2-
Molecular Weight668.50 g/mol
Exact Mass670.90
IUPAC Name—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2
InChIInChI=1S/C22H12N3Se2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;
InChIKeyRJVRCUGSVMQULJ-UHFFFAOYSA-N
XLogP1.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156655316?
The IUPAC name of CID 156655316 (CID 156655316) is not available.
What is the SMILES notation for CID 156655316?
The canonical SMILES for CID 156655316 is [Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2.
What is the InChIKey of CID 156655316?
The InChIKey is RJVRCUGSVMQULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N3Se2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;.
What are the key properties of CID 156655316?
CID 156655316 has a molecular weight of 668.50 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655316 is sourced from PubChem (CID 156655316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).