CID 156655540

C22H12IrN2PSe2- — CID 156655540

IUPAC—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2
InChIInChI=1S/C22H12N2PSe2.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;
InChIKeyMZBOSYYTYNUICP-UHFFFAOYSA-N
MW685.46 g/mol
LogP-0.36
Rot. Bonds1

About CID 156655540

CID 156655540 (PubChem CID 156655540) has the molecular formula C22H12IrN2PSe2- and a molecular weight of 685.46 g/mol.

Molecular Properties

Compound NameCID 156655540
PubChem CID156655540
Molecular FormulaC22H12IrN2PSe2-
Molecular Weight685.46 g/mol
Exact Mass687.87
IUPAC Name—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2
InChIInChI=1S/C22H12N2PSe2.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;
InChIKeyMZBOSYYTYNUICP-UHFFFAOYSA-N
XLogP-0.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156655540?
The IUPAC name of CID 156655540 (CID 156655540) is not available.
What is the SMILES notation for CID 156655540?
The canonical SMILES for CID 156655540 is [Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2.
What is the InChIKey of CID 156655540?
The InChIKey is MZBOSYYTYNUICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2PSe2.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 156655540?
CID 156655540 has a molecular weight of 685.46 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655540 is sourced from PubChem (CID 156655540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).